2-chloro-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine

• ChemBase编号: 661955
• 分子式: C11H11ClN4
• 平均质量: 234.68484
• 单一同位素质量: 234.06722405
• SMILES: c12C(c3cnc(cc3)Cl)NCCc2[nH]cn1
• Canonical SMILES: Clc1ccc(cn1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C11H11ClN4/c12-9-2-1-7(5-14-9)10-11-8(3-4-13-10)15-6-16-11/h1-2,5-6,10,13H,3-4H2,(H,15,16)
• InChIKey: DWVBTVWUBNFFGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.94332
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6259205
• LogD (pH = 7.4): 0.5934674
• Log P: 0.7687635
• 摩尔折射率: 63.1032 cm^3
• 极化性: 24.013176 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 0.05
• LOG S: 0.05
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 1