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

• ChemBase编号: 686171
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: c12C(c3n(ccc3)c3cnccc3)NCCc2[nH]cn1
• Canonical SMILES: c1ccc(cn1)n1cccc1C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C15H15N5/c1-3-11(9-16-6-1)20-8-2-4-13(20)15-14-12(5-7-17-15)18-10-19-14/h1-4,6,8-10,15,17H,5,7H2,(H,18,19)
• InChIKey: ZWPSTEYHFQUESF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.927833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8297701
• LogD (pH = 7.4): 0.6254333
• Log P: 0.8260614
• 摩尔折射率: 86.867 cm^3
• 极化性: 30.066666 Å^3
• 极化表面积: 58.53 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: 3
• 质子供体: 2
• Log P: 0.49
• LOG S: -0.55
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2