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

• ChemBase编号: 350722
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2CC1)c1ccc(cc1)OCC)N1CCCC1
• Canonical SMILES: CCOc1ccc(cc1)c1n[nH]c2c1CN(CC2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H24N4O3S/c1-2-25-15-7-5-14(6-8-15)18-16-13-22(12-9-17(16)19-20-18)26(23,24)21-10-3-4-11-21/h5-8H,2-4,9-13H2,1H3,(H,19,20)
• InChIKey: UKCZYGIVGMXJPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-ethoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl}pyrrolidine
• IUPAC传统名: 1-[3-(4-ethoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylsulfonyl]pyrrolidine
• 别名: 3-(4-ethoxyphenyl)-5-(pyrrolidin-1-ylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.108459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3011495
• LogD (pH = 7.4): 1.301254
• Log P: 1.3012555
• 摩尔折射率: 101.5429 cm^3
• 极化性: 40.703827 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.81
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3