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

• ChemBase编号: 731846
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(c(OC)ccc1)OC)C(=O)N1CCCCCC1
• Canonical SMILES: COc1c(CNC2CCc3c(C2)c(nn3CC)C(=O)N2CCCCCC2)cccc1OC
• InChI: InChI=1S/C25H36N4O3/c1-4-29-21-13-12-19(26-17-18-10-9-11-22(31-2)24(18)32-3)16-20(21)23(27-29)25(30)28-14-7-5-6-8-15-28/h9-11,19,26H,4-8,12-17H2,1-3H3
• InChIKey: BWRVWERLCQQRFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-N-(2,3-dimethoxybenzyl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35501307
• LogD (pH = 7.4): 1.9359295
• Log P: 3.3011498
• 摩尔折射率: 138.1071 cm^3
• 极化性: 48.380188 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.76
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4