4,4,4-trifluoro-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]butan-1-one

• ChemBase编号: 732301
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)C(=O)CCC(F)(F)F
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c1-25-12-4-2-3-11(9-12)16-21-13-6-8-23(10-14(13)22-16)15(24)5-7-17(18,19)20/h2-4,9H,5-8,10H2,1H3,(H,21,22)
• InChIKey: ZOPMUAUAQFFFPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]butan-1-one
• 别名: 2-(3-methoxyphenyl)-5-(4,4,4-trifluorobutanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.679176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.821736
• LogD (pH = 7.4): 2.0344882
• Log P: 2.038092
• 摩尔折射率: 96.178 cm^3
• 极化性: 32.558155 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.01
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5