N-cyclopropyl-2-fluoro-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-sulfamoylbenzamide

• ChemBase编号: 401615
• 分子式: C15H17FN4O3S
• 平均质量: 352.3838832
• 单一同位素质量: 352.10053964
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2n(ccn2)C)C2CC2)c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1C(=O)N(C1CC1)Cc1nccn1C)S(=O)(=O)N
• InChI: InChI=1S/C15H17FN4O3S/c1-19-7-6-18-14(19)9-20(10-2-3-10)15(21)12-8-11(24(17,22)23)4-5-13(12)16/h4-8,10H,2-3,9H2,1H3,(H2,17,22,23)
• InChIKey: FBIMFLDZAKCKBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-fluoro-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-sulfamoylbenzamide
• IUPAC传统名: N-cyclopropyl-2-fluoro-N-[(1-methylimidazol-2-yl)methyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-cyclopropyl-2-fluoro-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.548918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16008791
• LogD (pH = 7.4): 0.36801007
• Log P: 0.3883811
• 摩尔折射率: 86.3064 cm^3
• 极化性: 33.05699 Å^3
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.22
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 5