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

• ChemBase编号: 684072
• 分子式: C19H16F2N4O
• 平均质量: 354.3533464
• 单一同位素质量: 354.12921759
• SMILES: c1(nc2c([nH]1)CCN(C(=O)Cc1ccncc1)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)Cc1ccncc1
• InChI: InChI=1S/C19H16F2N4O/c20-13-1-2-14(15(21)10-13)19-23-16-5-8-25(11-17(16)24-19)18(26)9-12-3-6-22-7-4-12/h1-4,6-7,10H,5,8-9,11H2,(H,23,24)
• InChIKey: VNRKLSRWDFVCGB-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-(pyridin-4-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-(pyridin-4-yl)ethanone
• 别名: 2-(2,4-difluorophenyl)-5-(pyridin-4-ylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• 摩尔折射率: 102.7014 cm^3
• 极化性: 35.142197 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.272148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.530847
• LogD (pH = 7.4): 1.7591072
• Log P: 1.7625685

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -1.68