1-benzyl-5-{[(3-chlorophenyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 675587
• 分子式: C24H27ClN4O
• 平均质量: 422.95038
• 单一同位素质量: 422.18733918
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1cc(Cl)ccc1)C(=O)N(C)C
• Canonical SMILES: Clc1cccc(c1)CNC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C24H27ClN4O/c1-28(2)24(30)23-21-14-20(26-15-18-9-6-10-19(25)13-18)11-12-22(21)29(27-23)16-17-7-4-3-5-8-17/h3-10,13,20,26H,11-12,14-16H2,1-2H3
• InChIKey: LDYHQPQQLKBZQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-{[(3-chlorophenyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-5-{[(3-chlorophenyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-[(3-chlorobenzyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.95
• LOG S: -5.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 133.1065 cm^3
• 极化性: 46.31548 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1626362
• LogD (pH = 7.4): 2.4300714
• Log P: 4.2932673