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

• ChemBase编号: 584725
• 分子式: C17H17F4N3O2
• 平均质量: 371.3293928
• 单一同位素质量: 371.12568968
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(=O)COCC(C(F)F)(F)F
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)COCC(C(F)F)(F)F
• InChI: InChI=1S/C17H17F4N3O2/c18-16(19)17(20,21)10-26-9-14(25)24-7-6-12-13(8-24)23-15(22-12)11-4-2-1-3-5-11/h1-5,16H,6-10H2,(H,22,23)
• InChIKey: SVFANEHMAVKJIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-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-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• 别名: 2-phenyl-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: 11.740043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6176472
• LogD (pH = 7.4): 1.8493297
• Log P: 1.8533541
• 摩尔折射率: 95.3854 cm^3
• 极化性: 32.40413 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.17
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6