(benzylsulfamoyl)[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amine

• ChemBase编号: 679340
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: S(=O)(=O)(NC(Cc1[nH]nc(c1)C)C)NCc1ccccc1
• Canonical SMILES: CC(NS(=O)(=O)NCc1ccccc1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C14H20N4O2S/c1-11-8-14(17-16-11)9-12(2)18-21(19,20)15-10-13-6-4-3-5-7-13/h3-8,12,15,18H,9-10H2,1-2H3,(H,16,17)
• InChIKey: GMPDSIKXIGCKNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amine
• IUPAC传统名: (benzylsulfamoyl)[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]amine
• 别名: N-benzyl-N'-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.857354
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.73575795
• LogD (pH = 7.4): 0.7369336
• Log P: 0.7370845
• 摩尔折射率: 83.3008 cm^3
• 极化性: 32.69882 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 1.74
• LOG S: -2.94
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5