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

• ChemBase编号: 730172
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: n1(c(nnc1SCC(=O)O)C1CCNCC1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(SCC(=O)O)nnc1C1CCNCC1)C
• InChI: InChI=1S/C17H22N4O3S/c1-11-3-4-14(24-2)13(9-11)21-16(12-5-7-18-8-6-12)19-20-17(21)25-10-15(22)23/h3-4,9,12,18H,5-8,10H2,1-2H3,(H,22,23)
• InChIKey: QBHBURROSSYSMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.13
• LOG S: -2.95
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.6393115
• LogD (pH = 7.4): -0.6351243
• Log P: -0.63456404
• 摩尔折射率: 109.0637 cm^3
• 极化性: 38.028133 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.6730797
• 质子受体: 6