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

• ChemBase编号: 466662
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)Cc1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C25H29N3O2/c1-17-5-9-19(10-6-17)28-23-15-25(2,3)14-22(21(23)16-26-28)27-24(29)13-18-7-11-20(30-4)12-8-18/h5-12,16,22H,13-15H2,1-4H3,(H,27,29)
• InChIKey: XLBDUVAJBNIKSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.400203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.533646
• LogD (pH = 7.4): 4.533721
• Log P: 4.533722
• 摩尔折射率: 119.8002 cm^3
• 极化性: 46.421852 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 4.97
• LOG S: -6.77
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4