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

• ChemBase编号: 726706
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: S(=O)(=O)(N1Cc2c([nH]nc2CCc2ccccc2)CC1)N1CCCCC1
• Canonical SMILES: O=S(=O)(N1CCc2c(C1)c(n[nH]2)CCc1ccccc1)N1CCCCC1
• InChI: InChI=1S/C19H26N4O2S/c24-26(25,22-12-5-2-6-13-22)23-14-11-19-17(15-23)18(20-21-19)10-9-16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H,20,21)
• InChIKey: IYAVGYGUIKPHBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9233212
• LogD (pH = 7.4): 1.9238832
• Log P: 1.9238904
• 摩尔折射率: 104.0823 cm^3
• 极化性: 40.3663 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.9
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3