1-(4-fluorophenyl)-4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-1-one

• ChemBase编号: 413859
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)CCCC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C22H22FN3O/c23-18-10-8-16(9-11-18)21(27)7-4-13-26-14-12-19-20(15-26)25-22(24-19)17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-15H2,(H,24,25)
• InChIKey: UFIDHWWSIIWKNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-1-one
• IUPAC传统名: 1-(4-fluorophenyl)-4-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-1-one
• 别名: 1-(4-fluorophenyl)-4-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)butan-1-one

理论计算性质

JChem

• Acid pKa: 12.256278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2073643
• LogD (pH = 7.4): 3.4312973
• Log P: 3.5342011
• 摩尔折射率: 115.0049 cm^3
• 极化性: 40.30897 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.7
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6