3,5-dimethyl-4-(5-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)-1,2-oxazole

• ChemBase编号: 386650
• 分子式: C17H16N8O2
• 平均质量: 364.36134
• 单一同位素质量: 364.13962179
• SMILES: c1(c2CN(C(=O)c3cn4c(nnn4)cc3)CCc2[nH]n1)c1c(onc1C)C
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N1CCc2c(C1)c(n[nH]2)c1c(C)noc1C
• InChI: InChI=1S/C17H16N8O2/c1-9-15(10(2)27-21-9)16-12-8-24(6-5-13(12)18-20-16)17(26)11-3-4-14-19-22-23-25(14)7-11/h3-4,7H,5-6,8H2,1-2H3,(H,18,20)
• InChIKey: RJRAZEHPBDMZKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.494067
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.58928454
• LogD (pH = 7.4): 0.589319
• Log P: 0.58932287
• 摩尔折射率: 110.5675 cm^3
• 极化性: 36.094906 Å^3
• 极化表面积: 118.1 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: 7
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.02
• 极化表面积: 118.1 Å^2
• 可自由旋转的化学键: 2