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1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
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ChemBase ID:
340030
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Molecular Formular:
C20H25N7O
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Molecular Mass:
379.4588
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Monoisotopic Mass:
379.21205846
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SMILES and InChIs
SMILES:
n1(nnnc1C)c1cc(C(=O)N2CCC(c3cc(n[nH]3)C(C)C)CC2)ccc1
Canonical SMILES:
O=C(c1cccc(c1)n1nnnc1C)N1CCC(CC1)c1[nH]nc(c1)C(C)C
InChI:
InChI=1S/C20H25N7O/c1-13(2)18-12-19(23-22-18)15-7-9-26(10-8-15)20(28)16-5-4-6-17(11-16)27-14(3)21-24-25-27/h4-6,11-13,15H,7-10H2,1-3H3,(H,22,23)
InChIKey:
CNFYUEFKZLEBQC-UHFFFAOYSA-N
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Cite this record
CBID:340030 http://www.chembase.cn/molecule-340030.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
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IUPAC Traditional name
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4-(5-isopropyl-2H-pyrazol-3-yl)-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine
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Synonyms
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4-(3-isopropyl-1H-pyrazol-5-yl)-1-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]piperidine
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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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14.736057
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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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2.2232463
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LogD (pH = 7.4)
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2.2240303
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Log P
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2.2240403
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Molar Refractivity
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110.5258 cm3
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Polarizability
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40.583473 Å3
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Polar Surface Area
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92.59 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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5
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H Donor
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1
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Log P
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1.6
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LOG S
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-3.33
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Polar Surface Area
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92.59 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