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

• ChemBase编号: 625067
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: N1(C(=O)c2c(noc2C)c2ccccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C18H16N4O4/c1-10-15(16(21-26-10)11-5-3-2-4-6-11)17(23)22-8-13-12(19-9-20-13)7-14(22)18(24)25/h2-6,9,14H,7-8H2,1H3,(H,19,20)(H,24,25)
• InChIKey: IMRWMFFIYRIYEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8730342
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35870355
• LogD (pH = 7.4): -1.588843
• Log P: -0.27647322
• 摩尔折射率: 92.4583 cm^3
• 极化性: 35.461563 Å^3
• 极化表面积: 112.32 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: 6
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.23
• 极化表面积: 112.32 Å^2
• 可自由旋转的化学键: 3