2-(3,4-dimethoxyphenyl)-N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 859621
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: n1(c2c(C(NC(=O)Cc3cc(c(cc3)OC)OC)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C26H31N3O3/c1-17-8-6-7-9-21(17)29-22-15-26(2,3)14-20(19(22)16-27-29)28-25(30)13-18-10-11-23(31-4)24(12-18)32-5/h6-12,16,20H,13-15H2,1-5H3,(H,28,30)
• InChIKey: XAZJKHDGYMBFAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide
• 别名: 2-(3,4-dimethoxyphenyl)-N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.276446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.375975
• LogD (pH = 7.4): 4.37605
• Log P: 4.376051
• 摩尔折射率: 126.2634 cm^3
• 极化性: 48.929813 Å^3
• 极化表面积: 65.38 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: 4.71
• LOG S: -6.59
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4