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

• ChemBase编号: 774612
• 分子式: C17H16N4
• 平均质量: 276.33574
• 单一同位素质量: 276.13749653
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)c1ccncc1
• Canonical SMILES: c1ccc(cc1)c1[nH]c2c(n1)CN(CC2)c1ccncc1
• InChI: InChI=1S/C17H16N4/c1-2-4-13(5-3-1)17-19-15-8-11-21(12-16(15)20-17)14-6-9-18-10-7-14/h1-7,9-10H,8,11-12H2,(H,19,20)
• InChIKey: RNUAKENVMBSXCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.248673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8386847
• LogD (pH = 7.4): 1.4701874
• Log P: 2.3070507
• 摩尔折射率: 93.774 cm^3
• 极化性: 31.974632 Å^3
• 极化表面积: 44.81 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: 2.41
• LOG S: -3.27
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2