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(3S,4R)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
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ChemBase ID:
360202
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Molecular Formular:
C18H22N4O3
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Molecular Mass:
342.39228
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Monoisotopic Mass:
342.16919058
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SMILES and InChIs
SMILES:
c1(C(=O)N2C[C@H]([C@@H](C2)c2cnccc2)C(=O)O)c(n(nc1)CCC)C
Canonical SMILES:
CCCn1ncc(c1C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
InChI:
InChI=1S/C18H22N4O3/c1-3-7-22-12(2)14(9-20-22)17(23)21-10-15(16(11-21)18(24)25)13-5-4-6-19-8-13/h4-6,8-9,15-16H,3,7,10-11H2,1-2H3,(H,24,25)/t15-,16+/m0/s1
InChIKey:
CYPZVHCYBZOIND-JKSUJKDBSA-N
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Cite this record
CBID:360202 http://www.chembase.cn/molecule-360202.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,4R)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
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IUPAC Traditional name
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(3S,4R)-1-(5-methyl-1-propylpyrazole-4-carbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
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Synonyms
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(3S*,4R*)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
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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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3.6484978
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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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-0.7694867
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LogD (pH = 7.4)
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-2.3274693
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Log P
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-0.14896354
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Molar Refractivity
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104.2921 cm3
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Polarizability
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34.913784 Å3
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Polar Surface Area
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88.32 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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1
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Log P
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0.33
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LOG S
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-1.99
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Polar Surface Area
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88.32 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