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1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
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ChemBase ID:
321899
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Molecular Formular:
C19H29N5O2
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Molecular Mass:
359.46586
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Monoisotopic Mass:
359.23212519
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SMILES and InChIs
SMILES:
c1(c(n(nc1C)C(C)C)C)CN1CCC(n2c(ncc2)C)(C(=O)O)CC1
Canonical SMILES:
CC(n1nc(c(c1C)CN1CCC(CC1)(C(=O)O)n1ccnc1C)C)C
InChI:
InChI=1S/C19H29N5O2/c1-13(2)24-15(4)17(14(3)21-24)12-22-9-6-19(7-10-22,18(25)26)23-11-8-20-16(23)5/h8,11,13H,6-7,9-10,12H2,1-5H3,(H,25,26)
InChIKey:
QBAGHFQHDHIZDA-UHFFFAOYSA-N
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Cite this record
CBID:321899 http://www.chembase.cn/molecule-321899.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
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IUPAC Traditional name
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1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
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Synonyms
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1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-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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3.27899
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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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-2.3646472
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LogD (pH = 7.4)
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-1.3850831
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Log P
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-1.3449535
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Molar Refractivity
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112.3503 cm3
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Polarizability
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38.48626 Å3
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Polar Surface Area
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76.18 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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1.35
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LOG S
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-5.04
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Polar Surface Area
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76.18 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