(benzylsulfamoyl)[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 629821
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(c(n(nc1C)CCC)C)CNS(=O)(=O)NCc1ccccc1
• Canonical SMILES: CCCn1nc(c(c1C)CNS(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C16H24N4O2S/c1-4-10-20-14(3)16(13(2)19-20)12-18-23(21,22)17-11-15-8-6-5-7-9-15/h5-9,17-18H,4,10-12H2,1-3H3
• InChIKey: YXCSUHNTVJCVCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: (benzylsulfamoyl)[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]amine
• 别名: N-benzyl-N'-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.199253
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5411975
• LogD (pH = 7.4): 1.5424818
• Log P: 1.5431163
• 摩尔折射率: 103.7774 cm^3
• 极化性: 36.215946 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.66
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6