N-cyclopropyl-2-fluoro-5-sulfamoyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 444775
• 分子式: C17H21FN4O3S
• 平均质量: 380.4370432
• 单一同位素质量: 380.13183977
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(S(=O)(=O)N)ccc1F)C1CC1
• Canonical SMILES: Fc1ccc(cc1C(=O)N(C1CC1)Cc1c(C)nn(c1C)C)S(=O)(=O)N
• InChI: InChI=1S/C17H21FN4O3S/c1-10-15(11(2)21(3)20-10)9-22(12-4-5-12)17(23)14-8-13(26(19,24)25)6-7-16(14)18/h6-8,12H,4-5,9H2,1-3H3,(H2,19,24,25)
• InChIKey: FIJDPPVXDGFTEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-fluoro-5-sulfamoyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: N-cyclopropyl-2-fluoro-5-sulfamoyl-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• 别名: 5-(aminosulfonyl)-N-cyclopropyl-2-fluoro-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.5489645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9666947
• LogD (pH = 7.4): 0.9660543
• Log P: 0.9688001
• 摩尔折射率: 107.7725 cm^3
• 极化性: 36.54688 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: -0.15
• LOG S: -3.16
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 5