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

• ChemBase编号: 551032
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNCc1cn(nc1C)CC=C
• InChI: InChI=1S/C14H22N6/c1-4-6-19-11-16-17-14(19)9-15-8-13-10-20(7-5-2)18-12(13)3/h5,10-11,15H,2,4,6-9H2,1,3H3
• InChIKey: NACLOSYVDWVGIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54022306
• LogD (pH = 7.4): 0.5715064
• Log P: 0.643799
• 摩尔折射率: 93.2435 cm^3
• 极化性: 30.356222 Å^3
• 极化表面积: 60.56 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: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: -1.04
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 8