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

• ChemBase编号: 698732
• 分子式: C19H17N7O2
• 平均质量: 375.38398
• 单一同位素质量: 375.14437282
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2c[nH]nc2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C19H17N7O2/c27-17-4-2-1-3-12(17)14-7-15(25-24-14)19(28)26-6-5-13-16(10-26)23-18(22-13)11-8-20-21-9-11/h1-4,7-9,27H,5-6,10H2,(H,20,21)(H,22,23)(H,24,25)
• InChIKey: WMMUXGKPWCNBLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.79876
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.86268735
• LogD (pH = 7.4): 0.9541397
• Log P: 0.9725511
• 摩尔折射率: 114.3715 cm^3
• 极化性: 39.81622 Å^3
• 极化表面积: 126.58 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: 5
• 质子供体: 4
• Log P: -0.73
• LOG S: -2.04
• 极化表面积: 126.58 Å^2
• 可自由旋转的化学键: 3