(2H-1,3-benzodioxol-4-ylmethyl)[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine

• ChemBase编号: 448156
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1c2OCOc2ccc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1cccc2c1OCO2
• InChI: InChI=1S/C19H27N3O3/c1-5-22-15(3)17(14(2)20-22)12-21(9-10-23-4)11-16-7-6-8-18-19(16)25-13-24-18/h6-8H,5,9-13H2,1-4H3
• InChIKey: WXFBSSVDKFHENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)amine
• 别名: (1,3-benzodioxol-4-ylmethyl)[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.83272815
• LogD (pH = 7.4): 2.1887932
• Log P: 2.3309731
• 摩尔折射率: 109.4169 cm^3
• 极化性: 37.74182 Å^3
• 极化表面积: 48.75 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: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.8
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 8