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

• ChemBase编号: 315273
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1c(OC)cccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1ccccc1OC)C
• InChI: InChI=1S/C16H21N3O/c1-4-9-19-12-15(13(2)18-19)11-17-10-14-7-5-6-8-16(14)20-3/h4-8,12,17H,1,9-11H2,2-3H3
• InChIKey: DDRFPNUOJJFBSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxyphenyl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(2-methoxyphenyl)methyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-(2-methoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06939079
• LogD (pH = 7.4): 1.6647176
• Log P: 2.3888764
• 摩尔折射率: 93.0394 cm^3
• 极化性: 31.507446 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -1.62
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7