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

• ChemBase编号: 696189
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)N1CCCCCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)N1CCCCCC1)CC1CCCCC1)C
• InChI: InChI=1S/C23H38N4O/c1-25(2)23(28)22-20-16-19(26-14-8-3-4-9-15-26)12-13-21(20)27(24-22)17-18-10-6-5-7-11-18/h18-19H,3-17H2,1-2H3
• InChIKey: QQYNPAWIPVFXOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7689852
• LogD (pH = 7.4): 2.2937813
• Log P: 4.0325427
• 摩尔折射率: 126.8592 cm^3
• 极化性: 44.06964 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.95
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4