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

• ChemBase编号: 519219
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(c2CN(C(=O)c3cnc(C#N)cc3)CCc2[nH]n1)c1c(onc1C)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCc2c(C1)c(n[nH]2)c1c(C)noc1C
• InChI: InChI=1S/C18H16N6O2/c1-10-16(11(2)26-23-10)17-14-9-24(6-5-15(14)21-22-17)18(25)12-3-4-13(7-19)20-8-12/h3-4,8H,5-6,9H2,1-2H3,(H,21,22)
• InChIKey: FWINTVAVQVMEEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.494067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78387153
• LogD (pH = 7.4): 0.7839063
• Log P: 0.78391016
• 摩尔折射率: 95.6674 cm^3
• 极化性: 35.78669 Å^3
• 极化表面积: 111.7 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: -0.16
• LOG S: -3.18
• 极化表面积: 111.7 Å^2
• 可自由旋转的化学键: 2