1-benzyl-5-{[(2-chlorophenyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 756134
• 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)NCc1c(Cl)cccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1ccccc1Cl)Cc1ccccc1)C
• InChI: InChI=1S/C24H27ClN4O/c1-28(2)24(30)23-20-14-19(26-15-18-10-6-7-11-21(18)25)12-13-22(20)29(27-23)16-17-8-4-3-5-9-17/h3-11,19,26H,12-16H2,1-2H3
• InChIKey: YFTMZPSBMGASGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-{[(2-chlorophenyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-5-{[(2-chlorophenyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-[(2-chlorobenzyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3685787
• LogD (pH = 7.4): 2.9680338
• Log P: 4.2932673
• 摩尔折射率: 133.1065 cm^3
• 极化性: 46.31945 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.73
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6