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

• ChemBase编号: 622792
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: n1(c(c2nn(cc2)C)nnc1SCC(=O)O)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(SCC(=O)O)nnc1c1ccn(n1)C)C
• InChI: InChI=1S/C16H17N5O3S/c1-10-4-5-13(24-3)12(8-10)21-15(11-6-7-20(2)19-11)17-18-16(21)25-9-14(22)23/h4-8H,9H2,1-3H3,(H,22,23)
• InChIKey: OGERVGHUAXKPNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7991946
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.74585074
• LogD (pH = 7.4): -0.8136706
• Log P: 2.449306
• 摩尔折射率: 127.8244 cm^3
• 极化性: 36.961918 Å^3
• 极化表面积: 95.06 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: 1.81
• LOG S: -2.97
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6