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

• ChemBase编号: 321116
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(c([nH]nc1C)C)C(N(Cc1ccc(S(=O)(=O)C)cc1)C)C
• Canonical SMILES: CN(C(c1c(C)n[nH]c1C)C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H23N3O2S/c1-11-16(12(2)18-17-11)13(3)19(4)10-14-6-8-15(9-7-14)22(5,20)21/h6-9,13H,10H2,1-5H3,(H,17,18)
• InChIKey: QKCPBJZSPXDSGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.016439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5412353
• LogD (pH = 7.4): 1.485552
• Log P: 1.5311147
• 摩尔折射率: 91.0643 cm^3
• 极化性: 35.115803 Å^3
• 极化表面积: 66.06 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.35
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5