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

• ChemBase编号: 668565
• 分子式: C17H20FN3
• 平均质量: 285.3592032
• 单一同位素质量: 285.16412588
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)C1CCCC1
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)C1CCCC1
• InChI: InChI=1S/C17H20FN3/c18-13-5-3-4-12(10-13)17-19-15-8-9-21(11-16(15)20-17)14-6-1-2-7-14/h3-5,10,14H,1-2,6-9,11H2,(H,19,20)
• InChIKey: KTKCGAVGNAXQHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopentyl-2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-cyclopentyl-2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-cyclopentyl-2-(3-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.171308
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.63360363
• LogD (pH = 7.4): 2.464138
• Log P: 3.1310067
• 摩尔折射率: 92.062 cm^3
• 极化性: 31.77562 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.25
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2