[(1,3-dimethyl-1H-pyrazol-5-yl)methyl](2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 495446
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: c1(n(nc(c1)C)C)CN(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1cc(nn1C)C
• InChI: InChI=1S/C15H23N3OS/c1-12-5-8-20-15(12)11-18(6-7-19-4)10-14-9-13(2)16-17(14)3/h5,8-9H,6-7,10-11H2,1-4H3
• InChIKey: LVKFOKBPNSXXKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-5-yl)methyl](2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: [(2,5-dimethylpyrazol-3-yl)methyl](2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-methoxy-N-[(3-methyl-2-thienyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48860654
• LogD (pH = 7.4): 2.1333547
• Log P: 2.4976742
• 摩尔折射率: 95.5603 cm^3
• 极化性: 32.083374 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 2.51
• LOG S: -2.47
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7