[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](2-methoxyethyl)amine

• ChemBase编号: 644723
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1cc2c(c(c1)OC)OCO2)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C20H29N3O4/c1-6-23-15(3)17(14(2)21-23)12-22(7-8-24-4)11-16-9-18(25-5)20-19(10-16)26-13-27-20/h9-10H,6-8,11-13H2,1-5H3
• InChIKey: XOLVQVWITIZWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](2-methoxyethyl)amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl][(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](2-methoxyethyl)amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3574842
• LogD (pH = 7.4): 1.9114994
• Log P: 2.173302
• 摩尔折射率: 115.8801 cm^3
• 极化性: 40.27118 Å^3
• 极化表面积: 57.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.01
• 极化表面积: 57.98 Å^2
• 可自由旋转的化学键: 9