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

• ChemBase编号: 482098
• 分子式: C16H19ClN4O2S
• 平均质量: 366.86566
• 单一同位素质量: 366.09172455
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2CC1)c1c(Cl)cccc1)N1CCCC1
• Canonical SMILES: Clc1ccccc1c1n[nH]c2c1CN(CC2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H19ClN4O2S/c17-14-6-2-1-5-12(14)16-13-11-21(10-7-15(13)18-19-16)24(22,23)20-8-3-4-9-20/h1-2,5-6H,3-4,7-11H2,(H,18,19)
• InChIKey: MULROIAZDIHFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl}pyrrolidine
• IUPAC传统名: 1-[3-(2-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylsulfonyl]pyrrolidine
• 别名: 3-(2-chlorophenyl)-5-(pyrrolidin-1-ylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.873507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7061112
• LogD (pH = 7.4): 1.7061627
• Log P: 1.7061634
• 摩尔折射率: 95.1359 cm^3
• 极化性: 38.23655 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.7
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1