(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 650213
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: n1(c2nccs2)c(CN(Cc2cn(nc2)C)CCOC)ccc1
• Canonical SMILES: COCCN(Cc1cccn1c1nccs1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H21N5OS/c1-19-11-14(10-18-19)12-20(7-8-22-2)13-15-4-3-6-21(15)16-17-5-9-23-16/h3-6,9-11H,7-8,12-13H2,1-2H3
• InChIKey: XRSPYJAXIRILNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• 别名: (2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39119014
• LogD (pH = 7.4): 1.964779
• Log P: 2.2445629
• 摩尔折射率: 113.4718 cm^3
• 极化性: 35.00989 Å^3
• 极化表面积: 48.11 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: 0
• Log P: 1.46
• LOG S: -1.86
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8