N-(3-chlorophenyl)-4-[5-(2-methylbenzamido)-1H-pyrazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 392508
• 分子式: C23H24ClN5O2
• 平均质量: 437.92196
• 单一同位素质量: 437.16185271
• SMILES: c1(n(ncc1)C1CCN(C(=O)Nc2cc(Cl)ccc2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: Clc1cccc(c1)NC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C23H24ClN5O2/c1-16-5-2-3-8-20(16)22(30)27-21-9-12-25-29(21)19-10-13-28(14-11-19)23(31)26-18-7-4-6-17(24)15-18/h2-9,12,15,19H,10-11,13-14H2,1H3,(H,26,31)(H,27,30)
• InChIKey: UUCXDCHHNMQTMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chlorophenyl)-4-[5-(2-methylbenzamido)-1H-pyrazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-chlorophenyl)-4-[5-(2-methylbenzamido)pyrazol-1-yl]piperidine-1-carboxamide
• 别名: N-(3-chlorophenyl)-4-{5-[(2-methylbenzoyl)amino]-1H-pyrazol-1-yl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.068451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8610768
• LogD (pH = 7.4): 3.8611455
• Log P: 3.8611472
• 摩尔折射率: 134.4483 cm^3
• 极化性: 45.64009 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -7.4
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4