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N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide
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ChemBase ID:
510096
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Molecular Formular:
C18H25N7O
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Molecular Mass:
355.4374
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Monoisotopic Mass:
355.21205846
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SMILES and InChIs
SMILES:
c12n(c(c(c(n1)C)CCC(=O)NCC(n1nc(cc1C)C)C)C)ncn2
Canonical SMILES:
O=C(NCC(n1nc(cc1C)C)C)CCc1c(C)nc2n(c1C)ncn2
InChI:
InChI=1S/C18H25N7O/c1-11-8-12(2)24(23-11)13(3)9-19-17(26)7-6-16-14(4)22-18-20-10-21-25(18)15(16)5/h8,10,13H,6-7,9H2,1-5H3,(H,19,26)
InChIKey:
UGYOWCWZXHLCSM-UHFFFAOYSA-N
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Cite this record
CBID:510096 http://www.chembase.cn/molecule-510096.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide
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IUPAC Traditional name
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3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[2-(3,5-dimethylpyrazol-1-yl)propyl]propanamide
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Synonyms
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N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
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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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15.270125
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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1.0168319
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LogD (pH = 7.4)
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1.0195867
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Log P
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1.019622
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Molar Refractivity
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123.126 cm3
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Polarizability
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37.25072 Å3
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Polar Surface Area
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90.0 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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5
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H Donor
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1
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Log P
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0.62
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LOG S
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-2.32
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Polar Surface Area
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90.0 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