(benzylsulfamoyl)[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amine

• ChemBase编号: 674797
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: S(=O)(=O)(NC(c1n(ncc1)C)COC)NCc1ccccc1
• Canonical SMILES: COCC(c1ccnn1C)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C14H20N4O3S/c1-18-14(8-9-15-18)13(11-21-2)17-22(19,20)16-10-12-6-4-3-5-7-12/h3-9,13,16-17H,10-11H2,1-2H3
• InChIKey: SSAYMTVUNDHEPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.613315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26551753
• LogD (pH = 7.4): 0.26329944
• Log P: 0.2656472
• 摩尔折射率: 95.3548 cm^3
• 极化性: 33.41096 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.99
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6