2-(5-{5H,6H,7H-cyclopenta[b]pyridin-3-yl}-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase编号: 433278
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: n1(c(nc(n1)CCSC)c1cc2c(nc1)CCC2)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)c1cnc2c(c1)CCC2)CC(=O)O
• InChI: InChI=1S/C15H18N4O2S/c1-22-6-5-13-17-15(19(18-13)9-14(20)21)11-7-10-3-2-4-12(10)16-8-11/h7-8H,2-6,9H2,1H3,(H,20,21)
• InChIKey: ILCYHBXXRMBLIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{5H,6H,7H-cyclopenta[b]pyridin-3-yl}-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC传统名: (5-{5H,6H,7H-cyclopenta[b]pyridin-3-yl}-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl)acetic acid
• 别名: {5-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

Provided by Chembridge

• LOG S: -3.16
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.38

JChem

• 摩尔折射率: 107.3278 cm^3
• 极化性: 32.98552 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.754938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.654262
• LogD (pH = 7.4): -0.8808803
• Log P: 1.1852388