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

• ChemBase编号: 786842
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2ccccc2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)C
• InChI: InChI=1S/C20H23N5O/c1-13(2)10-15-11-17(24-23-15)20(26)25-9-8-16-18(12-25)22-19(21-16)14-6-4-3-5-7-14/h3-7,11,13H,8-10,12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: ZXOUPPYOHXMVRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.741876
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2665977
• LogD (pH = 7.4): 2.4964223
• Log P: 2.5023506
• 摩尔折射率: 112.307 cm^3
• 极化性: 38.725418 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.24
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4