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

• ChemBase编号: 607711
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)C(=O)CCC)C2
• Canonical SMILES: CCCC(=O)C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C17H18FN3O2/c1-2-4-15(22)17(23)21-8-7-13-14(10-21)20-16(19-13)11-5-3-6-12(18)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,19,20)
• InChIKey: RJOPLGRIDIJMLM-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]pentane-1,2-dione
• IUPAC传统名: 1-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pentane-1,2-dione
• 别名: 1-[2-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-1-oxopentan-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): 2.2264695
• LogD (pH = 7.4): 2.434031
• Log P: 2.4375234
• 摩尔折射率: 94.4939 cm^3
• 极化性: 32.364544 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.76
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4