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

• ChemBase编号: 608077
• 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)ccc(C(=O)NC1c3c(n(nc3)c3cc(c(cc3)C)C)CCC1)c2)C
• Canonical SMILES: CN1C(=O)c2c(C1=O)cc(cc2)C(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C25H24N4O3/c1-14-7-9-17(11-15(14)2)29-22-6-4-5-21(20(22)13-26-29)27-23(30)16-8-10-18-19(12-16)25(32)28(3)24(18)31/h7-13,21H,4-6H2,1-3H3,(H,27,30)
• InChIKey: YZQZGQNLRAOQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)-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-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
• 别名: N-[1-(3,4-dimethylphenyl)-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: 14.756756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5813556
• LogD (pH = 7.4): 3.5814354
• Log P: 3.5814364
• 摩尔折射率: 123.4566 cm^3
• 极化性: 45.5566 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: 4.4
• LOG S: -7.18
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3