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

• ChemBase编号: 680215
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1c(cc2c(c1)OCO2)Cl)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H26ClN3O3/c1-5-23-14(3)16(13(2)21-23)11-22(6-7-24-4)10-15-8-18-19(9-17(15)20)26-12-25-18/h8-9H,5-7,10-12H2,1-4H3
• InChIKey: IZPPQJYDGJFKRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine
• IUPAC传统名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)amine
• 别名: N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8345455
• LogD (pH = 7.4): 2.8756468
• Log P: 2.9350178
• 摩尔折射率: 114.2217 cm^3
• 极化性: 39.630753 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: 3.23
• LOG S: -3.72
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 8