3-(azepane-1-carbonyl)-N-butyl-1-ethyl-N-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 858292
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CCCC)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCCCN(C1CCc2c(C1)c(nn2CC)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C21H36N4O/c1-4-6-13-23(3)17-11-12-19-18(16-17)20(22-25(19)5-2)21(26)24-14-9-7-8-10-15-24/h17H,4-16H2,1-3H3
• InChIKey: ABQKRIIYEBGPPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-butyl-1-ethyl-N-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-butyl-1-ethyl-N-methyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-N-butyl-1-ethyl-N-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23069455
• LogD (pH = 7.4): 1.5635759
• Log P: 3.5989664
• 摩尔折射率: 119.7364 cm^3
• 极化性: 41.1148 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.1
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3