[(4-methanesulfonylphenyl)methyl](methyl){[2-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 731422
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2c(n3nccc3)cccc2)C)cc1)C
• Canonical SMILES: CN(Cc1ccccc1n1cccn1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H21N3O2S/c1-21(14-16-8-10-18(11-9-16)25(2,23)24)15-17-6-3-4-7-19(17)22-13-5-12-20-22/h3-13H,14-15H2,1-2H3
• InChIKey: RBUWCQNMXIPGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl](methyl){[2-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl](methyl){[2-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-methyl-1-[4-(methylsulfonyl)phenyl]-N-[2-(1H-pyrazol-1-yl)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): 1.1678737
• LogD (pH = 7.4): 2.4499767
• Log P: 2.5652428
• 摩尔折射率: 101.5786 cm^3
• 极化性: 40.02732 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: 2.03
• LOG S: -2.52
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6