(benzylsulfamoyl)[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 329343
• 分子式: C14H19ClN4O2S
• 平均质量: 342.84426
• 单一同位素质量: 342.09172455
• SMILES: n1(nc(c(c1C)Cl)C)CCNS(=O)(=O)NCc1ccccc1
• Canonical SMILES: Cc1nn(c(c1Cl)C)CCNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C14H19ClN4O2S/c1-11-14(15)12(2)19(18-11)9-8-16-22(20,21)17-10-13-6-4-3-5-7-13/h3-7,16-17H,8-10H2,1-2H3
• InChIKey: UGZPINSNHDEAOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: (benzylsulfamoyl)[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]amine
• 别名: N-benzyl-N'-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.385262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3445405
• LogD (pH = 7.4): 1.3446739
• Log P: 1.3450785
• 摩尔折射率: 98.786 cm^3
• 极化性: 34.554417 Å^3
• 极化表面积: 76.02 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: 2.77
• LOG S: -4.07
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5