4-[1-(2,5-dimethylphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]oxane-4-carbonitrile

• ChemBase编号: 416465
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: n1(c(nc(n1)CCSC)C1(C#N)CCOCC1)c1c(ccc(c1)C)C
• Canonical SMILES: CSCCc1nn(c(n1)C1(C#N)CCOCC1)c1cc(C)ccc1C
• InChI: InChI=1S/C19H24N4OS/c1-14-4-5-15(2)16(12-14)23-18(21-17(22-23)6-11-25-3)19(13-20)7-9-24-10-8-19/h4-5,12H,6-11H2,1-3H3
• InChIKey: HRTQZIRSCIWMJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,5-dimethylphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]oxane-4-carbonitrile
• IUPAC传统名: 4-[2-(2,5-dimethylphenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]oxane-4-carbonitrile
• 别名: 4-{1-(2,5-dimethylphenyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}tetrahydro-2H-pyran-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.078217
• LogD (pH = 7.4): 4.078219
• Log P: 4.078219
• 摩尔折射率: 103.7707 cm^3
• 极化性: 39.405903 Å^3
• 极化表面积: 63.73 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: 0
• Log P: 3.33
• LOG S: -4.91
• 极化表面积: 63.73 Å^2
• 可自由旋转的化学键: 5