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

• ChemBase编号: 850354
• 分子式: C16H15N5O3S
• 平均质量: 357.387
• 单一同位素质量: 357.08956037
• SMILES: c1(n(c(nn1)SCC(=O)O)c1ccc(C(=O)C)cc1)c1c(nc[nH]1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)C(=O)C)c1[nH]cnc1C
• InChI: InChI=1S/C16H15N5O3S/c1-9-14(18-8-17-9)15-19-20-16(25-7-13(23)24)21(15)12-5-3-11(4-6-12)10(2)22/h3-6,8H,7H2,1-2H3,(H,17,18)(H,23,24)
• InChIKey: MRERHMQNIYXRKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-acetylphenyl)-5-(4-methyl-1H-imidazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[4-(4-acetylphenyl)-5-(5-methyl-3H-imidazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[4-(4-acetylphenyl)-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: 3.7122118
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7053262
• LogD (pH = 7.4): -2.2008164
• Log P: -0.5069814
• 摩尔折射率: 115.6152 cm^3
• 极化性: 36.41058 Å^3
• 极化表面积: 113.76 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: 3.16
• LOG S: -4.11
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 6