3-(3,4-dimethoxyphenyl)-N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)propanamide

• ChemBase编号: 488265
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CCc1cc(c(cc1)OC)OC)(C)C
• Canonical SMILES: COc1cc(CCC(=O)NC2CC(C)(C)Cc3c2cnn3c2ccccc2)ccc1OC
• InChI: InChI=1S/C26H31N3O3/c1-26(2)15-21(20-17-27-29(22(20)16-26)19-8-6-5-7-9-19)28-25(30)13-11-18-10-12-23(31-3)24(14-18)32-4/h5-10,12,14,17,21H,11,13,15-16H2,1-4H3,(H,28,30)
• InChIKey: HOCKAXVUFXDCRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)propanamide
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)propanamide
• 别名: 3-(3,4-dimethoxyphenyl)-N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.30396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.307122
• LogD (pH = 7.4): 4.307197
• Log P: 4.307198
• 摩尔折射率: 125.8232 cm^3
• 极化性: 49.009636 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -6.57
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5