N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetamide

• ChemBase编号: 615009
• 分子式: C25H24N4O3
• 平均质量: 428.48306
• 单一同位素质量: 428.18484065
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)NC1c2c(n(nc2)c2ccccc2)CC(C1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C25H24N4O3/c1-25(2)12-20(19-14-26-29(21(19)13-25)16-8-4-3-5-9-16)27-22(30)15-28-23(31)17-10-6-7-11-18(17)24(28)32/h3-11,14,20H,12-13,15H2,1-2H3,(H,27,30)
• InChIKey: SFUFHULMSYELAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.460196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9619844
• LogD (pH = 7.4): 2.962059
• Log P: 2.9620602
• 摩尔折射率: 121.2263 cm^3
• 极化性: 45.928143 Å^3
• 极化表面积: 84.3 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: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.33
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4