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

• ChemBase编号: 415014
• 分子式: C12H14F3N5S
• 平均质量: 317.3332696
• 单一同位素质量: 317.09220113
• SMILES: n1(c(nc(n1)CCSC)c1ncc(nc1)C)CC(F)(F)F
• Canonical SMILES: CSCCc1nn(c(n1)c1cnc(cn1)C)CC(F)(F)F
• InChI: InChI=1S/C12H14F3N5S/c1-8-5-17-9(6-16-8)11-18-10(3-4-21-2)19-20(11)7-12(13,14)15/h5-6H,3-4,7H2,1-2H3
• InChIKey: QVHCXZMYIPREKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.275976
• LogD (pH = 7.4): 2.27598
• Log P: 2.2759802
• 摩尔折射率: 96.2985 cm^3
• 极化性: 27.958323 Å^3
• 极化表面积: 56.49 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: 0
• Log P: 2.79
• LOG S: -3.9
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 6