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

• ChemBase编号: 746164
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: S(=O)(=O)(N1Cc2c(c3c(oc(c3)C)C)n[nH]c2CC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)N1CCc2c(C1)c(n[nH]2)c1cc(oc1C)C
• InChI: InChI=1S/C19H18N4O3S/c1-12-8-16(13(2)26-12)19-17-11-23(7-6-18(17)21-22-19)27(24,25)15-5-3-4-14(9-15)10-20/h3-5,8-9H,6-7,11H2,1-2H3,(H,21,22)
• InChIKey: VRPWNRUHHABIAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.624852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2149725
• LogD (pH = 7.4): 2.2150133
• Log P: 2.215014
• 摩尔折射率: 102.9054 cm^3
• 极化性: 39.981342 Å^3
• 极化表面积: 102.99 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: 1
• Log P: 2.66
• LOG S: -4.53
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 2