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

• ChemBase编号: 742738
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c(nn(c1)CC=C)C)CNCCc1c(OC)cccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCCc1ccccc1OC)C
• InChI: InChI=1S/C17H23N3O/c1-4-11-20-13-16(14(2)19-20)12-18-10-9-15-7-5-6-8-17(15)21-3/h4-8,13,18H,1,9-12H2,2-3H3
• InChIKey: OXYXHFYQDNCDSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43215853
• LogD (pH = 7.4): 0.8961496
• Log P: 2.6775377
• 摩尔折射率: 97.7944 cm^3
• 极化性: 33.277367 Å^3
• 极化表面积: 39.08 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: 1
• Log P: 2.63
• LOG S: -2.52
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 8