1-methyl-3-(4,4,4-trifluorobutyl)-1H,2H,3H-imidazo[4,5-c]pyridin-2-one

• ChemBase编号: 403485
• 分子式: C11H12F3N3O
• 平均质量: 259.2276896
• 单一同位素质量: 259.09324668
• SMILES: c1(=O)n(c2c(n1C)ccnc2)CCCC(F)(F)F
• Canonical SMILES: Cn1c(=O)n(c2c1ccnc2)CCCC(F)(F)F
• InChI: InChI=1S/C11H12F3N3O/c1-16-8-3-5-15-7-9(8)17(10(16)18)6-2-4-11(12,13)14/h3,5,7H,2,4,6H2,1H3
• InChIKey: OOJWRSBKCCDRRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(4,4,4-trifluorobutyl)-1H,2H,3H-imidazo[4,5-c]pyridin-2-one
• IUPAC传统名: 1-methyl-3-(4,4,4-trifluorobutyl)imidazo[4,5-c]pyridin-2-one
• 别名: 1-methyl-3-(4,4,4-trifluorobutyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5232302
• LogD (pH = 7.4): 1.5316871
• Log P: 1.5317963
• 摩尔折射率: 58.7266 cm^3
• 极化性: 21.512411 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.48
• 极化表面积: 39.82 Å^2
• 可自由旋转的化学键: 4