2-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-(propan-2-yl)-1H-pyrrole

• ChemBase编号: 743409
• 分子式: C20H20F2N4O
• 平均质量: 370.3958064
• 单一同位素质量: 370.16051772
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1n(ccc1)C(C)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)c1cccn1C(C)C
• InChI: InChI=1S/C20H20F2N4O/c1-12(2)26-8-3-4-18(26)20(27)25-9-7-16-17(11-25)24-19(23-16)14-6-5-13(21)10-15(14)22/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,23,24)
• InChIKey: SROSLYMPRHMZAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-(propan-2-yl)-1H-pyrrole
• IUPAC传统名: 2-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-isopropylpyrrole
• 别名: 2-(2,4-difluorophenyl)-5-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.271987
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8786812
• LogD (pH = 7.4): 2.9952435
• Log P: 2.9970198
• 摩尔折射率: 109.5073 cm^3
• 极化性: 37.139645 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.07
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3