ethyl[(4-methoxyphenyl)methyl]{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 562845
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1ccc(cc1)OC)CC
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(Cc1ccc(cc1)OC)CC
• InChI: InChI=1S/C18H25N3O/c1-5-11-21-14-17(15(3)19-21)13-20(6-2)12-16-7-9-18(22-4)10-8-16/h5,7-10,14H,1,6,11-13H2,2-4H3
• InChIKey: JDHGZSAZKORBEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(4-methoxyphenyl)methyl]{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: ethyl[(4-methoxyphenyl)methyl]{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(4-methoxybenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.56488454
• LogD (pH = 7.4): 2.3371704
• Log P: 3.1287324
• 摩尔折射率: 103.0827 cm^3
• 极化性: 35.19755 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: 3.3
• LOG S: -3.19
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8