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

• ChemBase编号: 829228
• 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)c1ccncc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C21H18N6O/c28-21(18-12-17(25-26-18)14-6-9-22-10-7-14)27-11-8-16-19(13-27)24-20(23-16)15-4-2-1-3-5-15/h1-7,9-10,12H,8,11,13H2,(H,23,24)(H,25,26)
• InChIKey: AOHWUEGIBXRPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H-pyrazol-3-yl)pyridine
• IUPAC传统名: 4-(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-4-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: 9.301632
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5096776
• LogD (pH = 7.4): 1.7448628
• Log P: 1.7542601
• 摩尔折射率: 116.5463 cm^3
• 极化性: 41.503304 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: 0.41
• LOG S: -2.25
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3