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

• ChemBase编号: 855932
• 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(CC(C)C)C)CC)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N(CC(C)C)C)CC
• InChI: InChI=1S/C16H28N4O/c1-6-20-14-8-7-12(19(5)10-11(2)3)9-13(14)15(18-20)16(21)17-4/h11-12H,6-10H2,1-5H3,(H,17,21)
• InChIKey: HOUWVLVPCXBXQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.187199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4215462
• LogD (pH = 7.4): -0.27562985
• Log P: 2.0007596
• 摩尔折射率: 97.9673 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.13
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3