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

• ChemBase编号: 682697
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c12c(nn(c1CCC(C2)N(CCCC)C)CC)C(=O)NCc1ccncc1
• Canonical SMILES: CCCCN(C1CCc2c(C1)c(nn2CC)C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C21H31N5O/c1-4-6-13-25(3)17-7-8-19-18(14-17)20(24-26(19)5-2)21(27)23-15-16-9-11-22-12-10-16/h9-12,17H,4-8,13-15H2,1-3H3,(H,23,27)
• InChIKey: BIPKZQZUWIWIAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[butyl(methyl)amino]-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[butyl(methyl)amino]-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[butyl(methyl)amino]-1-ethyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.223064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89099854
• LogD (pH = 7.4): 0.5494225
• Log P: 2.587156
• 摩尔折射率: 120.5524 cm^3
• 极化性: 41.327694 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.51
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5