1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 828864
• 分子式: C19H19F2N5O
• 平均质量: 371.3838664
• 单一同位素质量: 371.15576669
• SMILES: c1(nc2c([nH]1)CCN(C(=O)Cn1c(ncc1)CC)C2)c1c(cc(cc1)F)F
• Canonical SMILES: CCc1nccn1CC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C19H19F2N5O/c1-2-17-22-6-8-25(17)11-18(27)26-7-5-15-16(10-26)24-19(23-15)13-4-3-12(20)9-14(13)21/h3-4,6,8-9H,2,5,7,10-11H2,1H3,(H,23,24)
• InChIKey: QCXJFOGAXMOCIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(2-ethylimidazol-1-yl)ethanone
• 别名: 2-(2,4-difluorophenyl)-5-[(2-ethyl-1H-imidazol-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.272171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64844245
• LogD (pH = 7.4): 1.572247
• Log P: 1.7492825
• 摩尔折射率: 106.5544 cm^3
• 极化性: 36.490242 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.22
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4