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

• ChemBase编号: 536683
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: c1(n(c(nn1)SCC(=O)O)c1cc(OC)ccc1)c1c(nc[nH]1)C
• Canonical SMILES: COc1cccc(c1)n1c(SCC(=O)O)nnc1c1[nH]cnc1C
• InChI: InChI=1S/C15H15N5O3S/c1-9-13(17-8-16-9)14-18-19-15(24-7-12(21)22)20(14)10-4-3-5-11(6-10)23-2/h3-6,8H,7H2,1-2H3,(H,16,17)(H,21,22)
• InChIKey: PLQOQARAHVLHPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6470811
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.43734625
• LogD (pH = 7.4): -1.928328
• Log P: -0.23889099
• 摩尔折射率: 111.6756 cm^3
• 极化性: 35.193573 Å^3
• 极化表面积: 105.92 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: 6
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.42
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 6