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

• ChemBase编号: 522739
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CCCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NC1CCCCCC1)C
• InChI: InChI=1S/C17H28N4O/c1-18-17(22)16-14-11-13(9-10-15(14)21(2)20-16)19-12-7-5-3-4-6-8-12/h12-13,19H,3-11H2,1-2H3,(H,18,22)
• InChIKey: XMUXCAMIRVXBBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.193262
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9660538
• LogD (pH = 7.4): -0.39196748
• Log P: 2.2604396
• 摩尔折射率: 99.795 cm^3
• 极化性: 33.750343 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.88
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3