2-[(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]benzoic acid

• ChemBase编号: 451297
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2c(C(=O)O)cccc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C18H24N4O2S/c1-21-16(19-20-18(21)25-2)11-13-7-9-22(10-8-13)12-14-5-3-4-6-15(14)17(23)24/h3-6,13H,7-12H2,1-2H3,(H,23,24)
• InChIKey: WYZIJLRLGHJCQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]benzoic acid
• IUPAC传统名: 2-[(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]benzoic acid
• 别名: 2-[(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2478163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12104422
• LogD (pH = 7.4): -0.12592481
• Log P: -0.119835876
• 摩尔折射率: 102.9688 cm^3
• 极化性: 38.467968 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -1.41
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6