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

• ChemBase编号: 633843
• 分子式: C17H15F2N5O
• 平均质量: 343.3307064
• 单一同位素质量: 343.12446657
• SMILES: c1(nc2c([nH]1)CCN(C(=O)Cc1c(cc(cc1)F)F)C2)c1c[nH]nc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C17H15F2N5O/c18-12-2-1-10(13(19)6-12)5-16(25)24-4-3-14-15(9-24)23-17(22-14)11-7-20-21-8-11/h1-2,6-8H,3-5,9H2,(H,20,21)(H,22,23)
• InChIKey: AILYPWFNDMALPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.113621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1747291
• LogD (pH = 7.4): 1.2827681
• Log P: 1.2844249
• 摩尔折射率: 98.5457 cm^3
• 极化性: 32.90414 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 1.67
• LOG S: -3.13
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3