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

• ChemBase编号: 690804
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: n1c([nH]c2c1CN(CC2)Cc1ccc(n2nccc2)cc1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc2c([nH]1)CCN(C2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H20N6/c1-3-17(13-22-9-1)21-24-19-8-12-26(15-20(19)25-21)14-16-4-6-18(7-5-16)27-11-2-10-23-27/h1-7,9-11,13H,8,12,14-15H2,(H,24,25)
• InChIKey: AYVLHFHGYHLCQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl)pyridine
• IUPAC传统名: 3-(5-{[4-(pyrazol-1-yl)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl)pyridine
• 别名: 5-[4-(1H-pyrazol-1-yl)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: 11.965901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3240213
• LogD (pH = 7.4): 1.954642
• Log P: 2.226222
• 摩尔折射率: 116.2498 cm^3
• 极化性: 41.29752 Å^3
• 极化表面积: 62.63 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: 1.98
• LOG S: -2.48
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4