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

• ChemBase编号: 607764
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c12c(nn(c1CCC(C2)N(CCCC)C)CC)C(=O)NC
• Canonical SMILES: CCCCN(C1CCc2c(C1)c(nn2CC)C(=O)NC)C
• InChI: InChI=1S/C16H28N4O/c1-5-7-10-19(4)12-8-9-14-13(11-12)15(16(21)17-3)18-20(14)6-2/h12H,5-11H2,1-4H3,(H,17,21)
• InChIKey: KNICPWHUFHSEKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.187192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2881595
• LogD (pH = 7.4): 0.044082746
• Log P: 2.0803554
• 摩尔折射率: 98.0967 cm^3
• 极化性: 32.636276 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: 2.2
• LOG S: -3.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3