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

• ChemBase编号: 657287
• 分子式: C14H17FN4O2S
• 平均质量: 324.3737832
• 单一同位素质量: 324.10562502
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2CC1)c1c(F)cccc1)N(C)C
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H17FN4O2S/c1-18(2)22(20,21)19-8-7-13-11(9-19)14(17-16-13)10-5-3-4-6-12(10)15/h3-6H,7-9H2,1-2H3,(H,16,17)
• InChIKey: KHQBDQLIORAXOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.321711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83898896
• LogD (pH = 7.4): 0.8390223
• Log P: 0.83902323
• 摩尔折射率: 83.0065 cm^3
• 极化性: 33.078304 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.39
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1