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

• ChemBase编号: 590736
• 分子式: C16H16F4N4O2
• 平均质量: 372.3174528
• 单一同位素质量: 372.12093865
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C2)C(=O)COCC(C(F)F)(F)F
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)COCC(C(F)F)(F)F
• InChI: InChI=1S/C16H16F4N4O2/c17-15(18)16(19,20)9-26-8-13(25)24-5-3-11-12(7-24)23-14(22-11)10-2-1-4-21-6-10/h1-2,4,6,15H,3,5,7-9H2,(H,22,23)
• InChIKey: HJSQBJPGWWHQHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.449895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46666738
• LogD (pH = 7.4): 0.63305557
• Log P: 0.6356817
• 摩尔折射率: 93.2285 cm^3
• 极化性: 31.60197 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.25
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6