1-methyl-3-[(2,3,6-trifluorophenyl)methyl]-1H,2H,3H-imidazo[4,5-c]pyridin-2-one

• ChemBase编号: 472498
• 分子式: C14H10F3N3O
• 平均质量: 293.2439096
• 单一同位素质量: 293.07759662
• SMILES: n1(c(=O)n(c2c1cncc2)C)Cc1c(c(ccc1F)F)F
• Canonical SMILES: Fc1ccc(c(c1Cn1c2cnccc2n(c1=O)C)F)F
• InChI: InChI=1S/C14H10F3N3O/c1-19-11-4-5-18-6-12(11)20(14(19)21)7-8-9(15)2-3-10(16)13(8)17/h2-6H,7H2,1H3
• InChIKey: AAKVPZYVRVNPDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[(2,3,6-trifluorophenyl)methyl]-1H,2H,3H-imidazo[4,5-c]pyridin-2-one
• IUPAC传统名: 1-methyl-3-[(2,3,6-trifluorophenyl)methyl]imidazo[4,5-c]pyridin-2-one
• 别名: 1-methyl-3-(2,3,6-trifluorobenzyl)-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): 2.1619923
• LogD (pH = 7.4): 2.1702087
• Log P: 2.1703146
• 摩尔折射率: 69.3315 cm^3
• 极化性: 25.359789 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.34
• 极化表面积: 39.82 Å^2
• 可自由旋转的化学键: 2