2-[5-(1-methylpiperidin-3-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase编号: 752907
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1(c(nc(n1)CCSC)C1CN(CCC1)C)c1c(C(=O)O)cccc1
• Canonical SMILES: CSCCc1nn(c(n1)C1CCCN(C1)C)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H24N4O2S/c1-21-10-5-6-13(12-21)17-19-16(9-11-25-2)20-22(17)15-8-4-3-7-14(15)18(23)24/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,23,24)
• InChIKey: VHAYQASBUBLACA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.315393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22771563
• LogD (pH = 7.4): 0.19295454
• Log P: 0.22818671
• 摩尔折射率: 102.5686 cm^3
• 极化性: 39.125942 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: 3.01
• LOG S: -4.4
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6