4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-5-methyl-3-phenyl-1,2-oxazole

• ChemBase编号: 353695
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(c2c(noc2C)c2ccccc2)nc2c([nH]1)CCNC2
• Canonical SMILES: Cc1onc(c1c1nc2c([nH]1)CCNC2)c1ccccc1
• InChI: InChI=1S/C16H16N4O/c1-10-14(15(20-21-10)11-5-3-2-4-6-11)16-18-12-7-8-17-9-13(12)19-16/h2-6,17H,7-9H2,1H3,(H,18,19)
• InChIKey: OKTLPUIHLZCRTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.366176
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6947775
• LogD (pH = 7.4): 1.036541
• Log P: 1.8477373
• 摩尔折射率: 91.4936 cm^3
• 极化性: 32.38478 Å^3
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -0.83
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 2