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

• ChemBase编号: 791577
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: N1(C(=O)c2n[nH]c(c2)c2ccccc2)C(c2c([nH]cn2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)nc[nH]2)c1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C21H18N6O/c28-21(18-12-17(25-26-18)14-6-2-1-3-7-14)27-11-9-15-19(24-13-23-15)20(27)16-8-4-5-10-22-16/h1-8,10,12-13,20H,9,11H2,(H,23,24)(H,25,26)
• InChIKey: ZICPCAFTCGSBPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.019794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6236395
• LogD (pH = 7.4): 2.0401077
• Log P: 2.0517695
• 摩尔折射率: 105.4306 cm^3
• 极化性: 40.81234 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.31
• LOG S: -1.65
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3