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

• ChemBase编号: 517613
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C15H22N4O2S/c1-13-11-14(2)19(18-13)10-6-9-16-22(20,21)17-12-15-7-4-3-5-8-15/h3-5,7-8,11,16-17H,6,9-10,12H2,1-2H3
• InChIKey: GARYALXSNCQBKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.968966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7979332
• LogD (pH = 7.4): 0.80085105
• Log P: 0.8009935
• 摩尔折射率: 98.8466 cm^3
• 极化性: 34.381496 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: 2.04
• LOG S: -3.29
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6