4-{[3-(5-methyl-1,2-oxazol-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl}benzonitrile

• ChemBase编号: 528831
• 分子式: C17H15N5O3S
• 平均质量: 369.3977
• 单一同位素质量: 369.08956037
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2CC1)c1noc(c1)C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)S(=O)(=O)N1CCc2c(C1)c(n[nH]2)c1noc(c1)C
• InChI: InChI=1S/C17H15N5O3S/c1-11-8-16(21-25-11)17-14-10-22(7-6-15(14)19-20-17)26(23,24)13-4-2-12(9-18)3-5-13/h2-5,8H,6-7,10H2,1H3,(H,19,20)
• InChIKey: GGBVHZCMFBUNNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(5-methyl-1,2-oxazol-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl}benzonitrile
• IUPAC传统名: 4-[3-(5-methyl-1,2-oxazol-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylsulfonyl]benzonitrile
• 别名: 4-{[3-(5-methylisoxazol-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 11.136487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6255971
• LogD (pH = 7.4): 1.6255251
• Log P: 1.625603
• 摩尔折射率: 96.3123 cm^3
• 极化性: 37.368732 Å^3
• 极化表面积: 115.88 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: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.42
• 极化表面积: 115.88 Å^2
• 可自由旋转的化学键: 2