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

• ChemBase编号: 372202
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: S(=O)(=O)(NCc1c([nH]nc1C)C)NCc1ccccc1
• Canonical SMILES: Cc1[nH]nc(c1CNS(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C13H18N4O2S/c1-10-13(11(2)17-16-10)9-15-20(18,19)14-8-12-6-4-3-5-7-12/h3-7,14-15H,8-9H2,1-2H3,(H,16,17)
• InChIKey: FCFHMMAYLWKLCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.216435
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5373083
• LogD (pH = 7.4): 0.5394878
• Log P: 0.54010993
• 摩尔折射率: 79.2888 cm^3
• 极化性: 30.782154 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.44
• LOG S: -2.58
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4