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

• ChemBase编号: 679507
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1cc(c(cc1)OC)OC
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H23N3O2/c1-5-8-20-12-15(13(2)19-20)11-18-10-14-6-7-16(21-3)17(9-14)22-4/h5-7,9,12,18H,1,8,10-11H2,2-4H3
• InChIKey: SEBRPHVBOSSNLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-(3,4-dimethoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4783047
• LogD (pH = 7.4): 1.2289122
• Log P: 2.2312052
• 摩尔折射率: 99.5026 cm^3
• 极化性: 34.013935 Å^3
• 极化表面积: 48.31 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.61
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 8