1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 845026
• Molecular Formular: C19H23ClN8O
• Molecular Mass: 414.89192
• Monoisotopic Mass: 414.16833508
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(C(=O)Nc2ccc(n3nnnc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1c(C)nn(c1Cl)C)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H23ClN8O/c1-13-17(18(20)26(2)23-13)11-27-9-7-14(8-10-27)19(29)22-15-3-5-16(6-4-15)28-12-21-24-25-28/h3-6,12,14H,7-11H2,1-2H3,(H,22,29)
• InChIKey: BWLQPITXLIZPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-tetrazol-1-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.945747
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6664485
• LogD (pH = 7.4): 0.97624475
• Log P: 1.337765
• Molar Refractivity: 126.4956 cm^3
• Polarizability: 42.405884 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.96
• LOG S: -4.38
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 5