1-ethyl-N-methyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 448436
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCC(C)C)CC2)CC
• InChI: InChI=1S/C15H26N4O/c1-5-19-13-7-6-11(17-9-10(2)3)8-12(13)14(18-19)15(20)16-4/h10-11,17H,5-9H2,1-4H3,(H,16,20)
• InChIKey: VODKPHKQNVTKPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-5-(isobutylamino)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.187392
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6030027
• LogD (pH = 7.4): -0.92660123
• Log P: 1.6177117
• 摩尔折射率: 92.6726 cm^3
• 极化性: 30.796257 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.25
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3