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

• ChemBase编号: 715853
• 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)CNCCc1ccc(cc1)CC
• Canonical SMILES: C=CCn1nc(c(c1)CNCCc1ccc(cc1)CC)C
• InChI: InChI=1S/C18H25N3/c1-4-12-21-14-18(15(3)20-21)13-19-11-10-17-8-6-16(5-2)7-9-17/h4,6-9,14,19H,1,5,10-13H2,2-3H3
• InChIKey: VDAUGMYOTPVNOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6486842
• LogD (pH = 7.4): 1.8692825
• Log P: 3.793199
• 摩尔折射率: 100.9734 cm^3
• 极化性: 34.39773 Å^3
• 极化表面积: 29.85 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: 2
• 质子供体: 1
• Log P: 3.74
• LOG S: -3.46
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 8