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编号: 845026
• 分子式: C19H23ClN8O
• 平均质量: 414.89192
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-tetrazol-1-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.945747
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6664485
• LogD (pH = 7.4): 0.97624475
• Log P: 1.337765
• 摩尔折射率: 126.4956 cm^3
• 极化性: 42.405884 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.38
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5