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

• ChemBase编号: 388034
• 分子式: C23H21N5
• 平均质量: 367.44634
• 单一同位素质量: 367.1796957
• SMILES: c12C(N(Cc3cnccc3)CCc1[nH]cn2)c1cc(c2ncccc2)ccc1
• Canonical SMILES: c1ccc(nc1)c1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1cccnc1
• InChI: InChI=1S/C23H21N5/c1-2-11-25-20(8-1)18-6-3-7-19(13-18)23-22-21(26-16-27-22)9-12-28(23)15-17-5-4-10-24-14-17/h1-8,10-11,13-14,16,23H,9,12,15H2,(H,26,27)
• InChIKey: GZCNDEGXTJJEEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8644099
• LogD (pH = 7.4): 2.8045416
• Log P: 2.867466
• 摩尔折射率: 109.7517 cm^3
• 极化性: 43.627567 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.74
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4