1-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-phenylbutane-1,2-dione

• ChemBase编号: 398326
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)C(=O)CCc1ccccc1)C2
• Canonical SMILES: Fc1cccc(c1)c1[nH]c2c(n1)CN(CC2)C(=O)C(=O)CCc1ccccc1
• InChI: InChI=1S/C22H20FN3O2/c23-17-8-4-7-16(13-17)21-24-18-11-12-26(14-19(18)25-21)22(28)20(27)10-9-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,24,25)
• InChIKey: VANUCNNEGRHGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-phenylbutane-1,2-dione
• IUPAC传统名: 1-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-phenylbutane-1,2-dione
• 别名: 1-[2-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-1-oxo-4-phenylbutan-2-one

理论计算性质

JChem

• Acid pKa: 11.65859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3602736
• LogD (pH = 7.4): 3.567835
• Log P: 3.5713272
• 摩尔折射率: 114.5889 cm^3
• 极化性: 40.093506 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.18
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5