3-[5-(5-phenyl-1,2-oxazole-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine

• ChemBase编号: 459643
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: N1(C(=O)c2noc(c2)c2ccccc2)C(c2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccnc1)nc[nH]2)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H17N5O2/c27-21(17-11-18(28-25-17)14-5-2-1-3-6-14)26-10-8-16-19(24-13-23-16)20(26)15-7-4-9-22-12-15/h1-7,9,11-13,20H,8,10H2,(H,23,24)
• InChIKey: CILHWABONVZJPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.331868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2243397
• LogD (pH = 7.4): 1.7140669
• Log P: 1.7262806
• 摩尔折射率: 103.5572 cm^3
• 极化性: 39.997684 Å^3
• 极化表面积: 87.91 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: 1
• Log P: -0.33
• LOG S: -1.64
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3