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

• ChemBase编号: 500007
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: n1(nc(nc1CCc1c(onc1C)C)CCSC)CC(=O)O
• Canonical SMILES: CSCCc1nc(n(n1)CC(=O)O)CCc1c(C)noc1C
• InChI: InChI=1S/C14H20N4O3S/c1-9-11(10(2)21-17-9)4-5-13-15-12(6-7-22-3)16-18(13)8-14(19)20/h4-8H2,1-3H3,(H,19,20)
• InChIKey: DNGJRMOWZCPBKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.050617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45124742
• LogD (pH = 7.4): -1.230548
• Log P: 1.7484772
• 摩尔折射率: 96.8725 cm^3
• 极化性: 31.687843 Å^3
• 极化表面积: 94.04 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: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.13
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 8