5-[butyl(methyl)amino]-1-(cyclohexylmethyl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 715813
• 分子式: C22H38N4O
• 平均质量: 374.56332
• 单一同位素质量: 374.30456186
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)N(CCCC)C)C(=O)N(C)C
• Canonical SMILES: CCCCN(C1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C)C
• InChI: InChI=1S/C22H38N4O/c1-5-6-14-25(4)18-12-13-20-19(15-18)21(22(27)24(2)3)23-26(20)16-17-10-8-7-9-11-17/h17-18H,5-16H2,1-4H3
• InChIKey: GRFFGRVOYOQKAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[butyl(methyl)amino]-1-(cyclohexylmethyl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[butyl(methyl)amino]-1-(cyclohexylmethyl)-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[butyl(methyl)amino]-1-(cyclohexylmethyl)-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: 0
• LogD (pH = 5.5): 0.69331336
• LogD (pH = 7.4): 2.0264
• Log P: 4.0615067
• 摩尔折射率: 123.9898 cm^3
• 极化性: 42.95709 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5