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N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide
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ChemBase ID:
370508
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Molecular Formular:
C16H21N5O2
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Molecular Mass:
315.37024
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Monoisotopic Mass:
315.16952494
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SMILES and InChIs
SMILES:
c1([nH]nc(c1)C)C(=O)NCc1c(N2CC(O)CCC2)nccc1
Canonical SMILES:
OC1CCCN(C1)c1ncccc1CNC(=O)c1[nH]nc(c1)C
InChI:
InChI=1S/C16H21N5O2/c1-11-8-14(20-19-11)16(23)18-9-12-4-2-6-17-15(12)21-7-3-5-13(22)10-21/h2,4,6,8,13,22H,3,5,7,9-10H2,1H3,(H,18,23)(H,19,20)
InChIKey:
IKUDINFZWYACTC-UHFFFAOYSA-N
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Cite this record
CBID:370508 http://www.chembase.cn/molecule-370508.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide
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IUPAC Traditional name
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N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-5-methyl-2H-pyrazole-3-carboxamide
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Synonyms
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N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-methyl-1H-pyrazole-5-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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9.872065
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-0.29209068
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LogD (pH = 7.4)
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0.3634355
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Log P
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0.38788205
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Molar Refractivity
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88.8908 cm3
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Polarizability
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32.543297 Å3
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Polar Surface Area
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94.14 Å2
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Rotatable Bonds
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4
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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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3
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Log P
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-0.92
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LOG S
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-2.02
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Polar Surface Area
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94.14 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent