1-(2-fluoro-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)ethan-1-one

• ChemBase编号: 419265
• 分子式: C14H14FN3O
• 平均质量: 259.2788632
• 单一同位素质量: 259.1120903
• SMILES: c1(nc2c([nH]1)CCNC2)c1c(c(C(=O)C)ccc1)F
• Canonical SMILES: CC(=O)c1cccc(c1F)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C14H14FN3O/c1-8(19)9-3-2-4-10(13(9)15)14-17-11-5-6-16-7-12(11)18-14/h2-4,16H,5-7H2,1H3,(H,17,18)
• InChIKey: BZNVYMFJGOMCFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(2-fluoro-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)ethanone
• 别名: 1-[2-fluoro-3-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 11.719249
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5189655
• LogD (pH = 7.4): 0.21231633
• Log P: 0.95090437
• 摩尔折射率: 80.7569 cm^3
• 极化性: 27.047525 Å^3
• 极化表面积: 57.78 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: 3
• 质子供体: 2
• Log P: 0.0
• LOG S: -0.08
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2