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

• ChemBase编号: 599083
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(nc(nn1c1ccccc1)c1ccncc1)[C@@H](NC(=O)C)Cc1nc[nH]c1
• Canonical SMILES: CC(=O)N[C@H](c1nc(nn1c1ccccc1)c1ccncc1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H19N7O/c1-14(28)24-18(11-16-12-22-13-23-16)20-25-19(15-7-9-21-10-8-15)26-27(20)17-5-3-2-4-6-17/h2-10,12-13,18H,11H2,1H3,(H,22,23)(H,24,28)/t18-/m0/s1
• InChIKey: CPMANMRLMFYQGX-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.571701
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.82005197
• LogD (pH = 7.4): 1.6345774
• Log P: 1.6868154
• 摩尔折射率: 115.5821 cm^3
• 极化性: 40.881298 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.21
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6