5-(azepan-1-yl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 402400
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c12c(nn(c1CCC(C2)N1CCCCCC1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCCCCC1)C
• InChI: InChI=1S/C16H26N4O/c1-17-16(21)15-13-11-12(7-8-14(13)19(2)18-15)20-9-5-3-4-6-10-20/h12H,3-11H2,1-2H3,(H,17,21)
• InChIKey: JWRTYJKEMBENOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepan-1-yl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(azepan-1-yl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(1-azepanyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.193042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5703073
• LogD (pH = 7.4): -0.04723597
• Log P: 1.6945832
• 摩尔折射率: 96.2175 cm^3
• 极化性: 31.910658 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.47
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2