[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(4-methanesulfonylphenyl)methyl]methylamine

• ChemBase编号: 470501
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: S(=O)(=O)(c1ccc(CN(CCc2c([nH]nc2C)C)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)S(=O)(=O)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H23N3O2S/c1-12-16(13(2)18-17-12)9-10-19(3)11-14-5-7-15(8-6-14)22(4,20)21/h5-8H,9-11H2,1-4H3,(H,17,18)
• InChIKey: XMMRHWCLEJFPIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(4-methanesulfonylphenyl)methyl]methylamine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(4-methanesulfonylphenyl)methyl]methylamine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[4-(methylsulfonyl)benzyl]ethanamine

理论计算性质

JChem

• Acid pKa: 16.278414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39597324
• LogD (pH = 7.4): 1.149459
• Log P: 1.403201
• 摩尔折射率: 91.4005 cm^3
• 极化性: 35.041607 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 1.38
• LOG S: -1.72
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 6