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

• ChemBase编号: 511959
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1(c(nnc1SCC(=O)O)C1CN(CCC1)C)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(SCC(=O)O)nnc1C1CCCN(C1)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-12-6-7-15(25-3)14(9-12)22-17(13-5-4-8-21(2)10-13)19-20-18(22)26-11-16(23)24/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,23,24)
• InChIKey: VRQWJMPYPOJSRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.543947
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.35132867
• LogD (pH = 7.4): -0.4276106
• Log P: -0.35112178
• 摩尔折射率: 114.2044 cm^3
• 极化性: 39.865303 Å^3
• 极化表面积: 80.48 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: 3.52
• LOG S: -7.02
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6