2-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethan-1-ol

• ChemBase编号: 821108
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: c1(n(nc(c1)C)C)CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1cc(nn1C)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C16H23N3OS/c1-13-10-15(18(2)17-13)12-19(8-9-20)11-14-4-6-16(21-3)7-5-14/h4-7,10,20H,8-9,11-12H2,1-3H3
• InChIKey: MESLDLAOABYJPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3059989
• LogD (pH = 7.4): 1.823958
• Log P: 2.0564623
• 摩尔折射率: 101.6369 cm^3
• 极化性: 34.645153 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.23
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7