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

• ChemBase编号: 528467
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(cn(nc1)CC)CN(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccccc1OC)Cc1cnn(c1)CC
• InChI: InChI=1S/C17H23N3O/c1-4-10-19(12-15-11-18-20(5-2)13-15)14-16-8-6-7-9-17(16)21-3/h4,6-9,11,13H,1,5,10,12,14H2,2-3H3
• InChIKey: NZHMHVULOZFTPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl][(2-methoxyphenyl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl][(2-methoxyphenyl)methyl]prop-2-en-1-ylamine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxybenzyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5967127
• LogD (pH = 7.4): 2.881283
• Log P: 2.9973624
• 摩尔折射率: 98.4912 cm^3
• 极化性: 33.35304 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: 3.08
• LOG S: -2.9
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8