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

• ChemBase编号: 850145
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(c(nn(c1)CC)C)CN(Cc1ccc(S(=O)(=O)C)cc1)C
• Canonical SMILES: CCn1nc(c(c1)CN(Cc1ccc(cc1)S(=O)(=O)C)C)C
• InChI: InChI=1S/C16H23N3O2S/c1-5-19-12-15(13(2)17-19)11-18(3)10-14-6-8-16(9-7-14)22(4,20)21/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: YGTLSQJJHYXNPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73313266
• LogD (pH = 7.4): 1.376219
• Log P: 1.3954624
• 摩尔折射率: 101.4604 cm^3
• 极化性: 35.114067 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 1.07
• LOG S: -1.45
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6