2-({[4-(methylsulfanyl)phenyl]methyl}({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amino)ethan-1-ol

• ChemBase编号: 534952
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: n1(nccc1)Cc1c(CN(Cc2ccc(SC)cc2)CCO)cccc1
• Canonical SMILES: OCCN(Cc1ccccc1Cn1cccn1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C21H25N3OS/c1-26-21-9-7-18(8-10-21)15-23(13-14-25)16-19-5-2-3-6-20(19)17-24-12-4-11-22-24/h2-12,25H,13-17H2,1H3
• InChIKey: ISSUDTRVWPHTIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(methylsulfanyl)phenyl]methyl}({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amino)ethan-1-ol
• IUPAC传统名: 2-({[4-(methylsulfanyl)phenyl]methyl}({[2-(pyrazol-1-ylmethyl)phenyl]methyl})amino)ethanol
• 别名: 2-{[4-(methylthio)benzyl][2-(1H-pyrazol-1-ylmethyl)benzyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.591956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90800285
• LogD (pH = 7.4): 2.669025
• Log P: 3.729564
• 摩尔折射率: 121.7805 cm^3
• 极化性: 42.495953 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.92
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 9