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

• ChemBase编号: 322179
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1ccc(SC)cc1)CCO)C
• Canonical SMILES: OCCN(Cc1cc(n(c1C)n1cnnc1)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H25N5OS/c1-15-10-18(16(2)24(15)23-13-20-21-14-23)12-22(8-9-25)11-17-4-6-19(26-3)7-5-17/h4-7,10,13-14,25H,8-9,11-12H2,1-3H3
• InChIKey: DHZVKTZFDDBMJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6982191
• LogD (pH = 7.4): 0.07107038
• Log P: 1.053154
• 摩尔折射率: 113.7731 cm^3
• 极化性: 41.055912 Å^3
• 极化表面积: 59.11 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.13
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 8