N,N-dimethyl-3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonamide

• ChemBase编号: 830947
• 分子式: C12H16N4O2S2
• 平均质量: 312.41104
• 单一同位素质量: 312.07146777
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2CC1)c1sccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCc2c(C1)c(n[nH]2)c1cccs1)C
• InChI: InChI=1S/C12H16N4O2S2/c1-15(2)20(17,18)16-6-5-10-9(8-16)12(14-13-10)11-4-3-7-19-11/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)
• InChIKey: WEIYZNMYGHWKKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-(thiophen-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonamide
• 别名: N,N-dimethyl-3-(2-thienyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 12.876758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47344854
• LogD (pH = 7.4): 0.47346768
• Log P: 0.47346935
• 摩尔折射率: 79.68 cm^3
• 极化性: 32.084267 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: 1.26
• LOG S: -2.55
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1