4-{5-[4-(difluoromethoxy)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1H-pyrazole

• ChemBase编号: 483281
• 分子式: C17H15F2N5O2
• 平均质量: 359.3301064
• 单一同位素质量: 359.11938119
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1ccc(OC(F)F)cc1)C2)c1c[nH]nc1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)F
• InChI: InChI=1S/C17H15F2N5O2/c18-17(19)26-12-3-1-10(2-4-12)16(25)24-6-5-13-14(9-24)23-15(22-13)11-7-20-21-8-11/h1-4,7-8,17H,5-6,9H2,(H,20,21)(H,22,23)
• InChIKey: IWXQBZSTUDJPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-(difluoromethoxy)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1H-pyrazole
• IUPAC传统名: 4-{5-[4-(difluoromethoxy)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1H-pyrazole
• 别名: 5-[4-(difluoromethoxy)benzoyl]-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• 摩尔折射率: 100.5336 cm^3
• 极化性: 33.49369 Å^3
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.113495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6782987
• LogD (pH = 7.4): 1.7862866
• Log P: 1.7879426

Provided by Chembridge

• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.85