2-fluoro-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-sulfamoylbenzamide

• ChemBase编号: 856704
• 分子式: C14H17FN4O4S
• 平均质量: 356.3725832
• 单一同位素质量: 356.09545426
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(c2n(ncc2)C)COC)c(cc1)F)N
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C14H17FN4O4S/c1-19-13(5-6-17-19)12(8-23-2)18-14(20)10-7-9(24(16,21)22)3-4-11(10)15/h3-7,12H,8H2,1-2H3,(H,18,20)(H2,16,21,22)
• InChIKey: ZCFQMXJXBQXBDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.550831
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.118714176
• LogD (pH = 7.4): -0.121288635
• Log P: -0.11857926
• 摩尔折射率: 96.5146 cm^3
• 极化性: 32.68816 Å^3
• 极化表面积: 116.31 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: 5
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.84
• 极化表面积: 116.31 Å^2
• 可自由旋转的化学键: 6