(benzylsulfamoyl)({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 541713
• 分子式: C18H19FN4O2S
• 平均质量: 374.4324632
• 单一同位素质量: 374.12127509
• SMILES: S(=O)(=O)(N(Cc1c(n[nH]c1)c1ccc(cc1)F)C)NCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(S(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C18H19FN4O2S/c1-23(26(24,25)21-11-14-5-3-2-4-6-14)13-16-12-20-22-18(16)15-7-9-17(19)10-8-15/h2-10,12,21H,11,13H2,1H3,(H,20,22)
• InChIKey: NZHXPQUDKWXEDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: (benzylsulfamoyl)({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• 别名: N'-benzyl-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 11.01918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6085103
• LogD (pH = 7.4): 2.6085382
• Log P: 2.608632
• 摩尔折射率: 99.4249 cm^3
• 极化性: 39.681973 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.92
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5