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

• ChemBase编号: 849921
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: c1(c(nn(c1)CC=C)C)CNC(c1cc(c(cc1)C)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNC(c1ccc(c(c1)C)C)C)C
• InChI: InChI=1S/C18H25N3/c1-6-9-21-12-18(16(5)20-21)11-19-15(4)17-8-7-13(2)14(3)10-17/h6-8,10,12,15,19H,1,9,11H2,2-5H3
• InChIKey: FHAUMWKOROZUDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,4-dimethylphenyl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [1-(3,4-dimethylphenyl)ethyl]({[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]-1-(3,4-dimethylphenyl)ethanamine

理论计算性质

JChem

• Log P: 3.9899657
• 摩尔折射率: 101.0774 cm^3
• 极化性: 34.39521 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0624892
• LogD (pH = 7.4): 2.6598942

Provided by Chembridge

• Log P: 3.03
• LOG S: -2.85
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1