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

• ChemBase编号: 753720
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: n1(c(nnc1SCC(=O)O)C1CN(C(=O)C1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(SCC(=O)O)nnc1C1CN(C(=O)C1)C
• InChI: InChI=1S/C16H18N4O4S/c1-19-8-10(7-13(19)21)15-17-18-16(25-9-14(22)23)20(15)11-5-3-4-6-12(11)24-2/h3-6,10H,7-9H2,1-2H3,(H,22,23)
• InChIKey: SVRWOHFDFDGDQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.632926
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.39922
• LogD (pH = 7.4): -2.865542
• Log P: 0.46653312
• 摩尔折射率: 104.1877 cm^3
• 极化性: 36.07494 Å^3
• 极化表面积: 97.55 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: -0.87
• LOG S: -2.41
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6