N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 852949
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(N1CCCC1)CNC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H25ClN4O/c21-15-9-7-14(8-10-15)18(25-11-3-4-12-25)13-22-20(26)19-16-5-1-2-6-17(16)23-24-19/h7-10,18H,1-6,11-13H2,(H,22,26)(H,23,24)
• InChIKey: JLBTZRRWWDEKHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.053496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9512353
• LogD (pH = 7.4): 3.5049198
• Log P: 3.7666712
• 摩尔折射率: 105.5099 cm^3
• 极化性: 39.765232 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.93
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5