4-[1-(2,4-difluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1-methylimidazolidin-2-one

• ChemBase编号: 829255
• 分子式: C16H14F2N6OS
• 平均质量: 376.3837664
• 单一同位素质量: 376.09178654
• SMILES: n1(c(nc(n1)c1nc(sc1)C)C1NC(=O)N(C1)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1nc(nc1C1NC(=O)N(C1)C)c1csc(n1)C
• InChI: InChI=1S/C16H14F2N6OS/c1-8-19-12(7-26-8)14-21-15(11-6-23(2)16(25)20-11)24(22-14)13-4-3-9(17)5-10(13)18/h3-5,7,11H,6H2,1-2H3,(H,20,25)
• InChIKey: UUTQLUBYMCTSAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,4-difluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1-methylimidazolidin-2-one
• IUPAC传统名: 4-[2-(2,4-difluorophenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-methylimidazolidin-2-one
• 别名: 4-[1-(2,4-difluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1-methylimidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.925712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5309901
• LogD (pH = 7.4): 2.5310173
• Log P: 2.5310297
• 摩尔折射率: 102.2054 cm^3
• 极化性: 34.82387 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.04
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3