2-(4-ethylpiperazin-1-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 352180
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CN1CCN(CC1)CC)(C)C
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)OC
• InChI: InChI=1S/C24H35N5O2/c1-5-27-10-12-28(13-11-27)17-23(30)26-21-14-24(2,3)15-22-20(21)16-25-29(22)18-6-8-19(31-4)9-7-18/h6-9,16,21H,5,10-15,17H2,1-4H3,(H,26,30)
• InChIKey: QYGBFBQFKJRWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide
• 别名: 2-(4-ethyl-1-piperazinyl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.873162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06913046
• LogD (pH = 7.4): 1.6773735
• Log P: 2.2813869
• 摩尔折射率: 124.2648 cm^3
• 极化性: 48.426003 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.1
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4