3-(2,5-dimethylfuran-3-yl)-5-(thiophene-3-sulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 747029
• 分子式: C16H17N3O3S2
• 平均质量: 363.45448
• 单一同位素质量: 363.07113342
• SMILES: S(=O)(=O)(N1Cc2c(c3c(oc(c3)C)C)n[nH]c2CC1)c1ccsc1
• Canonical SMILES: Cc1oc(c(c1)c1n[nH]c2c1CN(CC2)S(=O)(=O)c1cscc1)C
• InChI: InChI=1S/C16H17N3O3S2/c1-10-7-13(11(2)22-10)16-14-8-19(5-3-15(14)17-18-16)24(20,21)12-4-6-23-9-12/h4,6-7,9H,3,5,8H2,1-2H3,(H,17,18)
• InChIKey: CNGZVYFQFUOECC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethylfuran-3-yl)-5-(thiophene-3-sulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2,5-dimethylfuran-3-yl)-5-(thiophene-3-sulfonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(2,5-dimethyl-3-furyl)-5-(3-thienylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• LogD (pH = 7.4): 2.139359
• Log P: 2.1393597
• 摩尔折射率: 94.2896 cm^3
• 极化性: 36.85143 Å^3
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.624852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1393182

Provided by Chembridge

• Log P: 3.18
• LOG S: -4.57
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1