dimethyl[2-({[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[(2-methylphenyl)methyl]amino)ethyl]amine

• ChemBase编号: 745088
• 分子式: C20H30N4
• 平均质量: 326.479
• 单一同位素质量: 326.24704698
• SMILES: c1(c(n(nc1)CC=C)C)CN(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: C=CCn1ncc(c1C)CN(Cc1ccccc1C)CCN(C)C
• InChI: InChI=1S/C20H30N4/c1-6-11-24-18(3)20(14-21-24)16-23(13-12-22(4)5)15-19-10-8-7-9-17(19)2/h6-10,14H,1,11-13,15-16H2,2-5H3
• InChIKey: FQIJTLOLCFLROQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-({[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[(2-methylphenyl)methyl]amino)ethyl]amine
• IUPAC传统名: dimethyl[2-({[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[(2-methylphenyl)methyl]amino)ethyl]amine
• 别名: N-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-N',N'-dimethyl-N-(2-methylbenzyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19611864
• LogD (pH = 7.4): 1.768418
• Log P: 3.5298529
• 摩尔折射率: 115.4894 cm^3
• 极化性: 39.69057 Å^3
• 极化表面积: 24.3 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: 3.7
• LOG S: -3.74
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9