3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-propyl-1,2-oxazole

• ChemBase编号: 648946
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2ccccc2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-2-6-14-11-16(22-25-14)19(24)23-10-9-15-17(12-23)21-18(20-15)13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3,(H,20,21)
• InChIKey: XBCYPXLWXPWXDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.739897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3961065
• LogD (pH = 7.4): 2.6276975
• Log P: 2.6317198
• 摩尔折射率: 105.7188 cm^3
• 极化性: 36.06547 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.82
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4