3-(azepane-1-carbonyl)-1-ethyl-N-methyl-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 695404
• 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(CC(C)C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(CC(C)C)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H36N4O/c1-5-25-19-11-10-17(23(4)15-16(2)3)14-18(19)20(22-25)21(26)24-12-8-6-7-9-13-24/h16-17H,5-15H2,1-4H3
• InChIKey: XCCSORLFPXDSCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-ethyl-N-methyl-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-ethyl-N-methyl-N-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-ethyl-N-isobutyl-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): 0.097219124
• LogD (pH = 7.4): 1.2438482
• Log P: 3.5193703
• 摩尔折射率: 119.607 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.78
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3