N,N-dimethyl-1-(2-methylpropyl)-5-{[2-(thiophen-2-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 666738
• 分子式: C20H30N4OS
• 平均质量: 374.5434
• 单一同位素质量: 374.2140326
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCc1sccc1)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCc1cccs1)C(=O)N(C)C)C
• InChI: InChI=1S/C20H30N4OS/c1-14(2)13-24-18-8-7-15(21-10-9-16-6-5-11-26-16)12-17(18)19(22-24)20(25)23(3)4/h5-6,11,14-15,21H,7-10,12-13H2,1-4H3
• InChIKey: QWXCKOLKEAJQLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(2-methylpropyl)-5-{[2-(thiophen-2-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-1-(2-methylpropyl)-5-{[2-(thiophen-2-yl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-isobutyl-N,N-dimethyl-5-{[2-(2-thienyl)ethyl]amino}-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): 0.20733014
• LogD (pH = 7.4): 1.0920104
• Log P: 3.4105954
• 摩尔折射率: 119.1886 cm^3
• 极化性: 40.804226 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.16
• LOG S: -4.82
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6