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

• ChemBase编号: 575533
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: n1(c2c(C(NC(=O)Cc3ccc(cc3)OC)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C25H29N3O2/c1-17-7-5-6-8-22(17)28-23-15-25(2,3)14-21(20(23)16-26-28)27-24(29)13-18-9-11-19(30-4)12-10-18/h5-12,16,21H,13-15H2,1-4H3,(H,27,29)
• InChIKey: UPQVJAALZRVSIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.408885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5336466
• LogD (pH = 7.4): 4.533721
• Log P: 4.533722
• 摩尔折射率: 119.8002 cm^3
• 极化性: 46.42325 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: -6.52
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4