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

• ChemBase编号: 667538
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: n1(c2c(C(NC(=O)c3cc4C(=O)N(C(=O)c4cc3)C)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: CN1C(=O)c2c(C1=O)cc(cc2)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C26H26N4O3/c1-15-7-5-6-8-21(15)30-22-13-26(2,3)12-20(19(22)14-27-30)28-23(31)16-9-10-17-18(11-16)25(33)29(4)24(17)32/h5-11,14,20H,12-13H2,1-4H3,(H,28,31)
• InChIKey: PZOKTZQFXBHUKG-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-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methyl-1,3-dioxo-5-isoindolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.833063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6550057
• LogD (pH = 7.4): 3.65508
• Log P: 3.6550813
• 摩尔折射率: 127.4391 cm^3
• 极化性: 47.473995 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.99
• LOG S: -7.35
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3