3-[5-(3,5-difluoropyridin-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 585334
• 分子式: C14H16F2N4O2S2
• 平均质量: 374.4292464
• 单一同位素质量: 374.06827421
• SMILES: c1(n(nc(n1)CCSC)C1CS(=O)(=O)CC1)c1ncc(cc1F)F
• Canonical SMILES: CSCCc1nn(c(n1)c1ncc(cc1F)F)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H16F2N4O2S2/c1-23-4-2-12-18-14(13-11(16)6-9(15)7-17-13)20(19-12)10-3-5-24(21,22)8-10/h6-7,10H,2-5,8H2,1H3
• InChIKey: QFEFVCYPYZAMIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3,5-difluoropyridin-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[5-(3,5-difluoropyridin-2-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 2-{1-(1,1-dioxidotetrahydro-3-thienyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-3,5-difluoropyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5017694
• LogD (pH = 7.4): 1.5017699
• Log P: 1.5017699
• 摩尔折射率: 109.3976 cm^3
• 极化性: 34.467915 Å^3
• 极化表面积: 77.74 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: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.25
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 5