2-{5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 432172
• 分子式: C14H14N4O3S
• 平均质量: 318.35096
• 单一同位素质量: 318.07866133
• SMILES: c1(nc(n(n1)CC(=O)O)Cc1nc(sc1)C)c1oc(cc1)C
• Canonical SMILES: Cc1scc(n1)Cc1nc(nn1CC(=O)O)c1ccc(o1)C
• InChI: InChI=1S/C14H14N4O3S/c1-8-3-4-11(21-8)14-16-12(18(17-14)6-13(19)20)5-10-7-22-9(2)15-10/h3-4,7H,5-6H2,1-2H3,(H,19,20)
• InChIKey: UHHOOOYKOMFDKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5-methylfuran-2-yl)-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-(5-methyl-2-furyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.0537663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32041153
• LogD (pH = 7.4): -1.2977215
• Log P: 1.4965309
• 摩尔折射率: 101.6115 cm^3
• 极化性: 30.370054 Å^3
• 极化表面积: 94.04 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: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.36
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 5