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

• ChemBase编号: 576384
• 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)c2c(c(ccc2)C)C)CCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C25H24N4O3/c1-15-7-5-11-21(16(15)2)29-22-12-6-10-20(19(22)13-26-29)27-23(30)14-28-24(31)17-8-3-4-9-18(17)25(28)32/h3-5,7-9,11,13,20H,6,10,12,14H2,1-2H3,(H,27,30)
• InChIKey: UQIPIDBWEIGZPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-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-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
• 别名: N-[1-(2,3-dimethylphenyl)-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: 13.512046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4017565
• LogD (pH = 7.4): 3.4018354
• Log P: 3.4018369
• 摩尔折射率: 122.285 cm^3
• 极化性: 45.77432 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: 4.04
• LOG S: -6.41
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4