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5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
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ChemBase ID:
321592
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Molecular Formular:
C15H21ClN6O2
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Molecular Mass:
352.81924
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Monoisotopic Mass:
352.14145162
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SMILES and InChIs
SMILES:
c1(c(n(nc1C)C)Cl)CN1Cc2n(nc(c2)C(=O)NCCO)CC1
Canonical SMILES:
OCCNC(=O)c1nn2c(c1)CN(CC2)Cc1c(C)nn(c1Cl)C
InChI:
InChI=1S/C15H21ClN6O2/c1-10-12(14(16)20(2)18-10)9-21-4-5-22-11(8-21)7-13(19-22)15(24)17-3-6-23/h7,23H,3-6,8-9H2,1-2H3,(H,17,24)
InChIKey:
HEQSCCMZWFRQBP-UHFFFAOYSA-N
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Cite this record
CBID:321592 http://www.chembase.cn/molecule-321592.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
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IUPAC Traditional name
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5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
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Synonyms
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5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide
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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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14.019923
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-0.5901242
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LogD (pH = 7.4)
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-0.53692013
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Log P
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-0.53619784
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Molar Refractivity
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114.2214 cm3
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Polarizability
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34.302544 Å3
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Polar Surface Area
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88.21 Å2
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Rotatable Bonds
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5
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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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2
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Log P
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0.003
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LOG S
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-3.08
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Polar Surface Area
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88.21 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent