3-(azepane-1-carbonyl)-5-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 590404
• 分子式: C27H39N5O2
• 平均质量: 465.63086
• 单一同位素质量: 465.31037551
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2c(OCC)cccc2)CC1)C(=O)N1CCCCCC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C27H39N5O2/c1-3-34-25-11-7-6-10-24(25)31-18-16-30(17-19-31)21-12-13-23-22(20-21)26(28-29(23)2)27(33)32-14-8-4-5-9-15-32/h6-7,10-11,21H,3-5,8-9,12-20H2,1-2H3
• InChIKey: UGOVPECCDGXRNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-5-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(azepane-1-carbonyl)-5-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-(1-azepanylcarbonyl)-5-[4-(2-ethoxyphenyl)-1-piperazinyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8933934
• LogD (pH = 7.4): 3.518243
• Log P: 3.855636
• 摩尔折射率: 148.8746 cm^3
• 极化性: 51.79917 Å^3
• 极化表面积: 53.84 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -5.78
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 3