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

• ChemBase编号: 821367
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(cn(nc1)CC)CN(Cc1cc2c(c(c1)OC)OCO2)CC(C)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1cc(OC)c2c(c1)OCO2)CC(C)C
• InChI: InChI=1S/C19H27N3O3/c1-5-22-12-16(8-20-22)11-21(9-14(2)3)10-15-6-17(23-4)19-18(7-15)24-13-25-19/h6-8,12,14H,5,9-11,13H2,1-4H3
• InChIKey: YVNHPSCAUBKDKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.473735
• LogD (pH = 7.4): 2.247702
• Log P: 3.133649
• 摩尔折射率: 108.8396 cm^3
• 极化性: 37.884987 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: 3.4
• LOG S: -3.62
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 8