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

• ChemBase编号: 501991
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1c(OCC)cccc1)CC
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1ccccc1OCC)CC)C
• InChI: InChI=1S/C19H27N3O/c1-5-12-22-15-18(16(4)20-22)14-21(6-2)13-17-10-8-9-11-19(17)23-7-3/h5,8-11,15H,1,6-7,12-14H2,2-4H3
• InChIKey: JAZLHOIQCNJJST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4557598
• LogD (pH = 7.4): 3.1087706
• Log P: 3.4855404
• 摩尔折射率: 107.8313 cm^3
• 极化性: 37.043102 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.75
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9