3-[1-(2-hydroxyethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 690442
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(c2nc(nn2CCO)CCSC)c(=O)n(c(cc1C)C)C
• Canonical SMILES: OCCn1nc(nc1c1c(C)cc(n(c1=O)C)C)CCSC
• InChI: InChI=1S/C15H22N4O2S/c1-10-9-11(2)18(3)15(21)13(10)14-16-12(5-8-22-4)17-19(14)6-7-20/h9,20H,5-8H2,1-4H3
• InChIKey: HYRWTYDMFDJKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-hydroxyethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(2-hydroxyethyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]-1,4,6-trimethylpyridin-2-one
• 别名: 3-{1-(2-hydroxyethyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-1,4,6-trimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.383224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5027362
• LogD (pH = 7.4): 1.502737
• Log P: 1.502737
• 摩尔折射率: 103.0478 cm^3
• 极化性: 33.80433 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.35
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 6