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

• ChemBase编号: 424244
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: n1(c(nc(n1)CCSC)C(Cn1nccc1)C)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)C(Cn1cccn1)C)CC(=O)O
• InChI: InChI=1S/C13H19N5O2S/c1-10(8-17-6-3-5-14-17)13-15-11(4-7-21-2)16-18(13)9-12(19)20/h3,5-6,10H,4,7-9H2,1-2H3,(H,19,20)
• InChIKey: PFNPMKHGSJWOAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6924064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20593716
• LogD (pH = 7.4): -1.7174335
• Log P: 1.4326493
• 摩尔折射率: 104.0426 cm^3
• 极化性: 30.791578 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.7
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 8