1-{2-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 629465
• 分子式: C19H16F2N4O2
• 平均质量: 370.3527464
• 单一同位素质量: 370.12413221
• SMILES: c1(nc2c([nH]1)CCN(C(=O)Cn1c(=O)cccc1)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C19H16F2N4O2/c20-12-4-5-13(14(21)9-12)19-22-15-6-8-25(10-16(15)23-19)18(27)11-24-7-2-1-3-17(24)26/h1-5,7,9H,6,8,10-11H2,(H,22,23)
• InChIKey: FZLYSCVNGKIJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}pyridin-2-one
• 别名: 1-{2-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.272135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9693731
• LogD (pH = 7.4): 1.085991
• Log P: 1.0877681
• 摩尔折射率: 106.5193 cm^3
• 极化性: 35.702744 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.74
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3