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3-{5-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(propan-2-yl)propanamide
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ChemBase ID:
340959
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Molecular Formular:
C17H22F2N6O2
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Molecular Mass:
380.3923864
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Monoisotopic Mass:
380.17723041
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SMILES and InChIs
SMILES:
c1(nn(cc1)C(F)F)C(=O)N1Cc2n(nc(c2)CCC(=O)NC(C)C)CC1
Canonical SMILES:
CC(NC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccn(n1)C(F)F)C
InChI:
InChI=1S/C17H22F2N6O2/c1-11(2)20-15(26)4-3-12-9-13-10-23(7-8-24(13)21-12)16(27)14-5-6-25(22-14)17(18)19/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3,(H,20,26)
InChIKey:
MFXDYCMAMXZRLF-UHFFFAOYSA-N
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Cite this record
CBID:340959 http://www.chembase.cn/molecule-340959.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{5-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(propan-2-yl)propanamide
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IUPAC Traditional name
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3-{5-[1-(difluoromethyl)pyrazole-3-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-isopropylpropanamide
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Synonyms
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3-(5-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-N-isopropylpropanamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.2069025
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.0588174
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LogD (pH = 7.4)
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1.058865
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Log P
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1.0588655
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Molar Refractivity
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116.2657 cm3
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Polarizability
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34.906048 Å3
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Polar Surface Area
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85.05 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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-2.04
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LOG S
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-1.54
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Polar Surface Area
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85.05 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent