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

• ChemBase编号: 666427
• 分子式: C14H15ClN6O
• 平均质量: 318.7615
• 单一同位素质量: 318.09958681
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)C1c2nc[nH]c2CCN1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1C1NCCc2c1nc[nH]2)Cl)C
• InChI: InChI=1S/C14H15ClN6O/c1-7-5-9(20-22-7)11-10(14(15)21(2)19-11)13-12-8(3-4-16-13)17-6-18-12/h5-6,13,16H,3-4H2,1-2H3,(H,17,18)
• InChIKey: VZDOVGJTXITGKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.941771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2894544
• LogD (pH = 7.4): 0.7799193
• Log P: 0.8921622
• 摩尔折射率: 94.0872 cm^3
• 极化性: 32.19464 Å^3
• 极化表面积: 84.56 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: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -1.93
• 极化表面积: 84.56 Å^2
• 可自由旋转的化学键: 2