1-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidine

• ChemBase编号: 727548
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)N1CCCC1)C2
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H19FN4O/c18-13-5-3-4-12(10-13)16-19-14-6-9-22(11-15(14)20-16)17(23)21-7-1-2-8-21/h3-5,10H,1-2,6-9,11H2,(H,19,20)
• InChIKey: JXVACHAZVHAIJZ-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]pyridine-5-carbonyl]pyrrolidine
• IUPAC传统名: 1-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidine
• 别名: 2-(3-fluorophenyl)-5-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.658134
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3120172
• LogD (pH = 7.4): 1.5193166
• Log P: 1.5228032
• 摩尔折射率: 95.9311 cm^3
• 极化性: 32.69034 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.57
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1