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

• ChemBase编号: 436082
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)NC1c2c(n(nc2)c2c(C)cccc2)CC(C1)(C)C
• Canonical SMILES: O=C(CN1C(=O)c2c(C1=O)cccc2)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C26H26N4O3/c1-16-8-4-7-11-21(16)30-22-13-26(2,3)12-20(19(22)14-27-30)28-23(31)15-29-24(32)17-9-5-6-10-18(17)25(29)33/h4-11,14,20H,12-13,15H2,1-3H3,(H,28,31)
• InChIKey: WEUQRZHAOQBPFG-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-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-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: 13.517669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4754062
• LogD (pH = 7.4): 3.4754803
• Log P: 3.4754817
• 摩尔折射率: 126.2675 cm^3
• 极化性: 47.69109 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: 4.63
• LOG S: -6.64
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4