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

• ChemBase编号: 476080
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)Cc1cnccc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)Cc1cccnc1
• InChI: InChI=1S/C23H26N4O/c1-16-6-8-18(9-7-16)27-21-13-23(2,3)12-20(19(21)15-25-27)26-22(28)11-17-5-4-10-24-14-17/h4-10,14-15,20H,11-13H2,1-3H3,(H,26,28)
• InChIKey: RXXRSVUVJYQOTR-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-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(pyridin-3-yl)acetamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.283522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.392603
• LogD (pH = 7.4): 3.472573
• Log P: 3.473721
• 摩尔折射率: 111.1801 cm^3
• 极化性: 43.004356 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -6.22
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4