[(1,3-dimethyl-1H-pyrazol-5-yl)methyl](ethyl){[2-(prop-2-en-1-yloxy)phenyl]methyl}amine

• ChemBase编号: 527936
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(n(nc(c1)C)C)CN(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1cc(nn1C)C)CC
• InChI: InChI=1S/C18H25N3O/c1-5-11-22-18-10-8-7-9-16(18)13-21(6-2)14-17-12-15(3)19-20(17)4/h5,7-10,12H,1,6,11,13-14H2,2-4H3
• InChIKey: FQYSHSLCDFIUOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-5-yl)methyl](ethyl){[2-(prop-2-en-1-yloxy)phenyl]methyl}amine
• IUPAC传统名: [(2,5-dimethylpyrazol-3-yl)methyl](ethyl){[2-(prop-2-en-1-yloxy)phenyl]methyl}amine
• 别名: N-[2-(allyloxy)benzyl]-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4418242
• LogD (pH = 7.4): 2.8718803
• Log P: 3.0487335
• 摩尔折射率: 102.9602 cm^3
• 极化性: 35.116474 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.24
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8