N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-imidazol-2-yl)benzamide

• ChemBase编号: 677034
• 分子式: C25H25N5O
• 平均质量: 411.4989
• 单一同位素质量: 411.20591045
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C25H25N5O/c1-16-9-10-20(13-17(16)2)30-23-8-4-7-22(21(23)15-28-30)29-25(31)19-6-3-5-18(14-19)24-26-11-12-27-24/h3,5-6,9-15,22H,4,7-8H2,1-2H3,(H,26,27)(H,29,31)
• InChIKey: IJSBQHGTHDXYJR-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]-3-(1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(1H-imidazol-2-yl)benzamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-imidazol-2-yl)benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 4.65
• LOG S: -7.55

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.621691
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8794234
• LogD (pH = 7.4): 4.515371
• Log P: 4.5438833
• 摩尔折射率: 133.3595 cm^3
• 极化性: 47.010033 Å^3
• 极化表面积: 75.6 Å^2