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

• ChemBase编号: 723801
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C1CCCC1
• InChI: InChI=1S/C18H23N3O/c1-22-15-8-6-13(7-9-15)18-19-16-10-11-21(12-17(16)20-18)14-4-2-3-5-14/h6-9,14H,2-5,10-12H2,1H3,(H,19,20)
• InChIKey: MPRAZCAPQQKLSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.324076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31068018
• LogD (pH = 7.4): 2.1585386
• Log P: 2.8306334
• 摩尔折射率: 98.3088 cm^3
• 极化性: 34.65732 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.26
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3