2-[(4-methylphenyl)methyl]-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide

• ChemBase编号: 609965
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(cnnc1)[C@@H]1CC[C@@H](NC(=O)c2c(Cc3ccc(cc3)C)cccc2)CC1
• Canonical SMILES: Cc1ccc(cc1)Cc1ccccc1C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C23H26N4O/c1-17-6-8-18(9-7-17)14-19-4-2-3-5-22(19)23(28)26-20-10-12-21(13-11-20)27-15-24-25-16-27/h2-9,15-16,20-21H,10-14H2,1H3,(H,26,28)/t20-,21-
• InChIKey: BEXKNQDUZLJEFZ-MEMLXQNLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methylphenyl)methyl]-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide
• IUPAC传统名: 2-[(4-methylphenyl)methyl]-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]benzamide
• 别名: 2-(4-methylbenzyl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.249882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7016444
• LogD (pH = 7.4): 3.7019036
• Log P: 3.701907
• 摩尔折射率: 113.3596 cm^3
• 极化性: 42.05303 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.94
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5