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

• ChemBase编号: 521378
• 分子式: C25H25N5O
• 平均质量: 411.4989
• 单一同位素质量: 411.20591045
• SMILES: n1(c2c(cn1)C(NC(=O)c1ccc(n3cncc3)cc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C25H25N5O/c1-17-5-3-7-23(18(17)2)30-24-8-4-6-22(21(24)15-27-30)28-25(31)19-9-11-20(12-10-19)29-14-13-26-16-29/h3,5,7,9-16,22H,4,6,8H2,1-2H3,(H,28,31)
• InChIKey: IHIDYFAYIKKGHJ-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]-4-(1H-imidazol-1-yl)benzamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(imidazol-1-yl)benzamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(1H-imidazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.476449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9253292
• LogD (pH = 7.4): 4.368198
• Log P: 4.400748
• 摩尔折射率: 133.2515 cm^3
• 极化性: 47.018394 Å^3
• 极化表面积: 64.74 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: 4.53
• LOG S: -7.42
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4