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

• ChemBase编号: 413250
• 分子式: C14H13N5O3S
• 平均质量: 331.34972
• 单一同位素质量: 331.0739103
• SMILES: n1(c(nnc1SCC(=O)O)c1[nH]ncc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(SCC(=O)O)nnc1c1[nH]ncc1
• InChI: InChI=1S/C14H13N5O3S/c1-22-10-4-2-9(3-5-10)19-13(11-6-7-15-16-11)17-18-14(19)23-8-12(20)21/h2-7H,8H2,1H3,(H,15,16)(H,20,21)
• InChIKey: SGUOPVWZTVSCMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5322182
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6202032
• LogD (pH = 7.4): -2.0226822
• Log P: 1.3463593
• 摩尔折射率: 107.8167 cm^3
• 极化性: 33.426956 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: 1.31
• LOG S: -2.34
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 6