3-(5-{[2-(cyclopentyloxy)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl)pyridine

• ChemBase编号: 516884
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c([nH]c2c1CN(Cc1c(OC3CCCC3)cccc1)CC2)c1cnccc1
• Canonical SMILES: C1CCC(C1)Oc1ccccc1CN1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C23H26N4O/c1-4-10-22(28-19-8-2-3-9-19)18(6-1)15-27-13-11-20-21(16-27)26-23(25-20)17-7-5-12-24-14-17/h1,4-7,10,12,14,19H,2-3,8-9,11,13,15-16H2,(H,25,26)
• InChIKey: NTZFIWGSFSFUMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[2-(cyclopentyloxy)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl)pyridine
• IUPAC传统名: 3-(5-{[2-(cyclopentyloxy)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl)pyridine
• 别名: 5-[2-(cyclopentyloxy)benzyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.965892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2336974
• LogD (pH = 7.4): 3.277301
• Log P: 3.337434
• 摩尔折射率: 120.7645 cm^3
• 极化性: 43.363903 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.91
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5