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

• ChemBase编号: 613209
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: c1(nc2c([nH]1)CCN(C(=O)Cc1ccc(cc1)O)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C20H17F2N3O2/c21-13-3-6-15(16(22)10-13)20-23-17-7-8-25(11-18(17)24-20)19(27)9-12-1-4-14(26)5-2-12/h1-6,10,26H,7-9,11H2,(H,23,24)
• InChIKey: DXWQTUCBGQQWHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.49012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5582342
• LogD (pH = 7.4): 2.6714616
• Log P: 2.6766756
• 摩尔折射率: 106.8392 cm^3
• 极化性: 36.648815 Å^3
• 极化表面积: 69.22 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: 2.16
• LOG S: -3.16
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3