2-{[4-(2-methoxy-5-methylphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 657695
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: n1(c(nnc1SCC(=O)O)c1cnccc1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(SCC(=O)O)nnc1c1cccnc1)C
• InChI: InChI=1S/C17H16N4O3S/c1-11-5-6-14(24-2)13(8-11)21-16(12-4-3-7-18-9-12)19-20-17(21)25-10-15(22)23/h3-9H,10H2,1-2H3,(H,22,23)
• InChIKey: OTNPWVQDOOAWII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5496018
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.72430784
• LogD (pH = 7.4): -0.835738
• Log P: 1.7962457
• 摩尔折射率: 117.1361 cm^3
• 极化性: 37.465874 Å^3
• 极化表面积: 90.13 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: 1.87
• LOG S: -3.0
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 6