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

• ChemBase编号: 577356
• 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)CCn1c(ncc1)C)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)CCn1ccnc1C)CC(=O)O
• InChI: InChI=1S/C13H19N5O2S/c1-10-14-5-7-17(10)6-3-12-15-11(4-8-21-2)16-18(12)9-13(19)20/h5,7H,3-4,6,8-9H2,1-2H3,(H,19,20)
• InChIKey: BAEKHIFYQXYSKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[2-(2-methylimidazol-1-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {5-[2-(2-methyl-1H-imidazol-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: 3.7550268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41374296
• LogD (pH = 7.4): -0.7385022
• Log P: -0.4306853
• 摩尔折射率: 92.8569 cm^3
• 极化性: 30.723585 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: 0.11
• LOG S: -2.46
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 8