2-{3-[2-(methylsulfanyl)ethyl]-5-[1-(2-oxopyrrolidin-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 486545
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: c1(n(nc(n1)CCSC)CC(=O)O)C(N1C(=O)CCC1)C
• Canonical SMILES: CSCCc1nn(c(n1)C(N1CCCC1=O)C)CC(=O)O
• InChI: InChI=1S/C13H20N4O3S/c1-9(16-6-3-4-11(16)18)13-14-10(5-7-21-2)15-17(13)8-12(19)20/h9H,3-8H2,1-2H3,(H,19,20)
• InChIKey: BMDWBVVVQATJCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7617786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.94137365
• LogD (pH = 7.4): -2.5132387
• Log P: 0.8008069
• 摩尔折射率: 91.4558 cm^3
• 极化性: 30.584045 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -2.95
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7