3-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrazine-2-carbonitrile

• ChemBase编号: 825446
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: c1(c2CN(c3c(C#N)nccn3)CCc2[nH]n1)c1c(onc1C)C
• Canonical SMILES: N#Cc1nccnc1N1CCc2c(C1)c(n[nH]2)c1c(C)noc1C
• InChI: InChI=1S/C16H15N7O/c1-9-14(10(2)24-22-9)15-11-8-23(6-3-12(11)20-21-15)16-13(7-17)18-4-5-19-16/h4-5H,3,6,8H2,1-2H3,(H,20,21)
• InChIKey: GZMLAWSDHOPPIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrazine-2-carbonitrile
• IUPAC传统名: 3-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrazine-2-carbonitrile
• 别名: 3-[3-(3,5-dimethylisoxazol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.520793
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9706778
• LogD (pH = 7.4): 0.9707455
• Log P: 0.9707467
• 摩尔折射率: 89.3808 cm^3
• 极化性: 33.119217 Å^3
• 极化表面积: 107.52 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.21
• 极化表面积: 107.52 Å^2
• 可自由旋转的化学键: 2