5-(4-ethylpiperazin-1-yl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 666115
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC1)CC)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CCN1CCN(CC1)C1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NC
• InChI: InChI=1S/C23H33N5O/c1-3-26-13-15-27(16-14-26)19-9-10-21-20(17-19)22(23(29)24-2)25-28(21)12-11-18-7-5-4-6-8-18/h4-8,19H,3,9-17H2,1-2H3,(H,24,29)
• InChIKey: KDOKIAJNCNKQTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-ethylpiperazin-1-yl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(4-ethylpiperazin-1-yl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(4-ethyl-1-piperazinyl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15315056
• LogD (pH = 7.4): 1.6151072
• Log P: 2.6167102
• 摩尔折射率: 129.6408 cm^3
• 极化性: 44.79447 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.96
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5