5-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 393522
• 分子式: C16H17ClN6O3
• 平均质量: 376.79758
• 单一同位素质量: 376.10506611
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C16H17ClN6O3/c1-8-5-11(21-26-8)12-9(15(17)22(2)20-12)6-23-4-3-10-13(19-7-18-10)14(23)16(24)25/h5,7,14H,3-4,6H2,1-2H3,(H,18,19)(H,24,25)
• InChIKey: ZLMQMWSGIUBXSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{[5-chloro-1-methyl-3-(5-methyl-3-isoxazolyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1921021
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.47524303
• LogD (pH = 7.4): -1.0924312
• Log P: -0.46397704
• 摩尔折射率: 105.6167 cm^3
• 极化性: 36.460796 Å^3
• 极化表面积: 113.07 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: 7
• 质子供体: 2
• Log P: -0.77
• LOG S: -4.66
• 极化表面积: 113.07 Å^2
• 可自由旋转的化学键: 4