N-[(1S)-1-(1-cyclohexyl-3-phenyl-1H-1,2,4-triazol-5-yl)-2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 376930
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc(nn1C1CCCCC1)c1ccccc1)[C@@H](NC(=O)C)Cc1nc[nH]c1
• Canonical SMILES: CC(=O)N[C@H](c1nc(nn1C1CCCCC1)c1ccccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C21H26N6O/c1-15(28)24-19(12-17-13-22-14-23-17)21-25-20(16-8-4-2-5-9-16)26-27(21)18-10-6-3-7-11-18/h2,4-5,8-9,13-14,18-19H,3,6-7,10-12H2,1H3,(H,22,23)(H,24,28)/t19-/m0/s1
• InChIKey: DCEMPWZBJYSMTI-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(1-cyclohexyl-3-phenyl-1H-1,2,4-triazol-5-yl)-2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: N-[(1S)-1-(2-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)-2-(1H-imidazol-4-yl)ethyl]acetamide
• 别名: N-[(1S)-1-(1-cyclohexyl-3-phenyl-1H-1,2,4-triazol-5-yl)-2-(1H-imidazol-4-yl)ethyl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.22

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.751716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0998201
• LogD (pH = 7.4): 2.913284
• Log P: 2.965508
• 摩尔折射率: 129.2949 cm^3
• 极化性: 41.746696 Å^3
• 极化表面积: 88.49 Å^2