2-{5-[(1S)-1-acetamido-2-(1H-imidazol-4-yl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 432857
• 分子式: C14H20N6O3
• 平均质量: 320.347
• 单一同位素质量: 320.15968853
• SMILES: n1c(n(nc1C(C)C)CC(=O)O)[C@@H](NC(=O)C)Cc1nc[nH]c1
• Canonical SMILES: CC(=O)N[C@H](c1nc(nn1CC(=O)O)C(C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C14H20N6O3/c1-8(2)13-18-14(20(19-13)6-12(22)23)11(17-9(3)21)4-10-5-15-7-16-10/h5,7-8,11H,4,6H2,1-3H3,(H,15,16)(H,17,21)(H,22,23)/t11-/m0/s1
• InChIKey: LVXDFVLKIRFWTB-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1S)-1-acetamido-2-(1H-imidazol-4-yl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(1S)-1-acetamido-2-(1H-imidazol-4-yl)ethyl]-3-isopropyl-1,2,4-triazol-1-yl}acetic acid
• 别名: {5-[(1S)-1-(acetylamino)-2-(1H-imidazol-4-yl)ethyl]-3-isopropyl-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.61677
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4158818
• LogD (pH = 7.4): -2.2769082
• Log P: -1.380421
• 摩尔折射率: 92.78 cm^3
• 极化性: 30.999447 Å^3
• 极化表面积: 125.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.92
• LOG S: -2.06
• 极化表面积: 125.79 Å^2
• 可自由旋转的化学键: 7