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

• ChemBase编号: 657890
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2ccccc2)cc(n[nH]1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C21H18N6O/c28-21(18-12-17(25-26-18)15-8-4-5-10-22-15)27-11-9-16-19(13-27)24-20(23-16)14-6-2-1-3-7-14/h1-8,10,12H,9,11,13H2,(H,23,24)(H,25,26)
• InChIKey: ZPCNFPVIGCQQBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.822097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9042757
• LogD (pH = 7.4): 2.1203737
• Log P: 2.1401103
• 摩尔折射率: 116.1743 cm^3
• 极化性: 41.511925 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: 0.45
• LOG S: -2.29
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3