5-(azepan-1-yl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 487034
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c12c(nn(c1CCC(C2)N1CCCCCC1)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCCCCC1)CCc1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-24-23(28)22-20-17-19(26-14-7-2-3-8-15-26)11-12-21(20)27(25-22)16-13-18-9-5-4-6-10-18/h4-6,9-10,19H,2-3,7-8,11-17H2,1H3,(H,24,28)
• InChIKey: WJOBSHANBDLNMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepan-1-yl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(azepan-1-yl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(1-azepanyl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44390944
• LogD (pH = 7.4): 1.9683821
• Log P: 3.7077177
• 摩尔折射率: 125.5851 cm^3
• 极化性: 43.268387 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: 4.04
• LOG S: -5.56
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5