2-{2-[1-(2,4-difluorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]ethyl}pyrazine

• ChemBase编号: 832615
• 分子式: C17H17F2N5S
• 平均质量: 361.4121864
• 单一同位素质量: 361.11727301
• SMILES: n1(c(nc(n1)CCSC)CCc1nccnc1)c1c(cc(cc1)F)F
• Canonical SMILES: CSCCc1nn(c(n1)CCc1cnccn1)c1ccc(cc1F)F
• InChI: InChI=1S/C17H17F2N5S/c1-25-9-6-16-22-17(5-3-13-11-20-7-8-21-13)24(23-16)15-4-2-12(18)10-14(15)19/h2,4,7-8,10-11H,3,5-6,9H2,1H3
• InChIKey: FOZNMLLPSIFZMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2,4-difluorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]ethyl}pyrazine
• IUPAC传统名: 2-{2-[2-(2,4-difluorophenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]ethyl}pyrazine
• 别名: 2-(2-{1-(2,4-difluorophenyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}ethyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.998896
• LogD (pH = 7.4): 2.999112
• Log P: 2.9991148
• 摩尔折射率: 94.7582 cm^3
• 极化性: 35.724846 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.0
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 7