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

• ChemBase编号: 787545
• 分子式: C16H15N3O4
• 平均质量: 313.308
• 单一同位素质量: 313.10625598
• SMILES: c1(n(nc(n1)C)CC(=O)O)c1oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)c1nc(nn1CC(=O)O)C
• InChI: InChI=1S/C16H15N3O4/c1-10-17-16(19(18-10)9-15(20)21)14-8-7-13(23-14)11-3-5-12(22-2)6-4-11/h3-8H,9H2,1-2H3,(H,20,21)
• InChIKey: KVJIZLWZOBQCGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.79
• 极化表面积: 90.38 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 4.217779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85296625
• LogD (pH = 7.4): -0.8842376
• Log P: 2.1552896
• 摩尔折射率: 103.8139 cm^3
• 极化性: 32.82938 Å^3
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 5