2-[1-(2,3-dimethylphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 642216
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1(c(nc(n1)CCSC)c1cc(=O)c(c[nH]1)OC)c1c(c(ccc1)C)C
• Canonical SMILES: CSCCc1nn(c(n1)c1[nH]cc(c(=O)c1)OC)c1cccc(c1C)C
• InChI: InChI=1S/C19H22N4O2S/c1-12-6-5-7-15(13(12)2)23-19(21-18(22-23)8-9-26-4)14-10-16(24)17(25-3)11-20-14/h5-7,10-11H,8-9H2,1-4H3,(H,20,24)
• InChIKey: BVMKWTPRYJZNHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dimethylphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[2-(2,3-dimethylphenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]-5-methoxy-1H-pyridin-4-one
• 别名: 2-{1-(2,3-dimethylphenyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-5-methoxypyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.021387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4245896
• LogD (pH = 7.4): 3.4236119
• Log P: 3.424603
• 摩尔折射率: 108.8191 cm^3
• 极化性: 40.365505 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.22
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6