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

• ChemBase编号: 373824
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1c(n3nccc3)cccc1)C2
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C22H19N5O/c28-22(17-9-4-5-10-20(17)27-13-6-12-23-27)26-14-11-18-19(15-26)25-21(24-18)16-7-2-1-3-8-16/h1-10,12-13H,11,14-15H2,(H,24,25)
• InChIKey: FBOKYRLZQCYVBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.739908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5648131
• LogD (pH = 7.4): 2.796467
• Log P: 2.8004901
• 摩尔折射率: 118.7358 cm^3
• 极化性: 41.721092 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.86
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3