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

• ChemBase编号: 826185
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(cn(nc1)CC)CN(Cc1c2OCOc2ccc1)CC(C)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1cccc2c1OCO2)CC(C)C
• InChI: InChI=1S/C18H25N3O2/c1-4-21-11-15(8-19-21)10-20(9-14(2)3)12-16-6-5-7-17-18(16)23-13-22-17/h5-8,11,14H,4,9-10,12-13H2,1-3H3
• InChIKey: ZMCDOMXSCOTRNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)[(1-ethylpyrazol-4-yl)methyl](2-methylpropyl)amine
• 别名: (1,3-benzodioxol-4-ylmethyl)[(1-ethyl-1H-pyrazol-4-yl)methyl]isobutylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.95097995
• LogD (pH = 7.4): 2.6954424
• Log P: 3.2913203
• 摩尔折射率: 102.3764 cm^3
• 极化性: 35.364067 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.4
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7