1-({3-[2-(methylsulfanyl)ethyl]-1-propyl-1H-1,2,4-triazol-5-yl}methyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 564513
• 分子式: C15H19F3N4OS
• 平均质量: 360.3977696
• 单一同位素质量: 360.12316691
• SMILES: c1(nc(nn1CCC)CCSC)Cn1cc(C(F)(F)F)ccc1=O
• Canonical SMILES: CCCn1nc(nc1Cn1cc(ccc1=O)C(F)(F)F)CCSC
• InChI: InChI=1S/C15H19F3N4OS/c1-3-7-22-13(19-12(20-22)6-8-24-2)10-21-9-11(15(16,17)18)4-5-14(21)23/h4-5,9H,3,6-8,10H2,1-2H3
• InChIKey: BALOJSOMZYLZED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9885156
• LogD (pH = 7.4): 2.988799
• Log P: 2.988803
• 摩尔折射率: 101.1518 cm^3
• 极化性: 32.435703 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.13
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 8