N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase编号: 650691
• 分子式: C15H19FN4O3S
• 平均质量: 354.3997632
• 单一同位素质量: 354.11618971
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCc2c([nH]nc2C)C)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H19FN4O3S/c1-9-12(10(2)20-19-9)4-3-7-18-15(21)13-8-11(24(17,22)23)5-6-14(13)16/h5-6,8H,3-4,7H2,1-2H3,(H,18,21)(H,19,20)(H2,17,22,23)
• InChIKey: WLVMBWUIVIQAHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.551667
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.88563424
• LogD (pH = 7.4): 0.8863669
• Log P: 0.88911337
• 摩尔折射率: 89.8046 cm^3
• 极化性: 33.684853 Å^3
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.78
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 6