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

• ChemBase编号: 660120
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: c1(nc2c([nH]1)CCN(C(=O)CC1COCCC1)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)CC1CCCOC1
• InChI: InChI=1S/C19H21F2N3O2/c20-13-3-4-14(15(21)9-13)19-22-16-5-6-24(10-17(16)23-19)18(25)8-12-2-1-7-26-11-12/h3-4,9,12H,1-2,5-8,10-11H2,(H,22,23)
• InChIKey: UGGMKLDFMIYOOO-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-(oxan-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(oxan-3-yl)ethanone
• 别名: 2-(2,4-difluorophenyl)-5-(tetrahydro-2H-pyran-3-ylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.27215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7150632
• LogD (pH = 7.4): 1.831685
• Log P: 1.8334621
• 摩尔折射率: 103.3852 cm^3
• 极化性: 35.65105 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 1.56
• LOG S: -3.17
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3