2-({[4-(methylsulfanyl)phenyl]methyl}({[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl})amino)ethan-1-ol

• ChemBase编号: 644722
• 分子式: C18H21N3OS2
• 平均质量: 359.50884
• 单一同位素质量: 359.11260431
• SMILES: c1(c2[nH]ncc2)sc(cc1)CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1ccc(s1)c1[nH]ncc1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H21N3OS2/c1-23-15-4-2-14(3-5-15)12-21(10-11-22)13-16-6-7-18(24-16)17-8-9-19-20-17/h2-9,22H,10-13H2,1H3,(H,19,20)
• InChIKey: MXXZJGRVPWNHNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(methylsulfanyl)phenyl]methyl}({[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl})amino)ethan-1-ol
• IUPAC传统名: 2-({[4-(methylsulfanyl)phenyl]methyl}({[5-(2H-pyrazol-3-yl)thiophen-2-yl]methyl})amino)ethanol
• 别名: 2-([4-(methylthio)benzyl]{[5-(1H-pyrazol-5-yl)-2-thienyl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 10.104754
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5421432
• LogD (pH = 7.4): 2.3030884
• Log P: 3.22515
• 摩尔折射率: 103.6396 cm^3
• 极化性: 40.73742 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.85
• LOG S: -4.1
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 8