1-(3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonyl}benzoyl)piperazine

• ChemBase编号: 610229
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2)CC1)c1cc(C(=O)N2CCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCc2c(C1)c[nH]n2)N1CCNCC1
• InChI: InChI=1S/C17H21N5O3S/c23-17(21-8-5-18-6-9-21)13-2-1-3-15(10-13)26(24,25)22-7-4-16-14(12-22)11-19-20-16/h1-3,10-11,18H,4-9,12H2,(H,19,20)
• InChIKey: SNQKZAILFCBDCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonyl}benzoyl)piperazine
• IUPAC传统名: 1-(3-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonyl}benzoyl)piperazine
• 别名: 5-{[3-(piperazin-1-ylcarbonyl)phenyl]sulfonyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 摩尔折射率: 98.6683 cm^3
• 极化性: 37.84537 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.626714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.387003
• LogD (pH = 7.4): -0.67306024
• Log P: -0.11293818

Provided by Chembridge

• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.8