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

• ChemBase编号: 753325
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1cn(nc1C)CC=C)C
• InChI: InChI=1S/C15H24N6O/c1-5-6-21-10-14(13(2)18-21)9-19(3)11-15-17-16-12-20(15)7-8-22-4/h5,10,12H,1,6-9,11H2,2-4H3
• InChIKey: UUEGXOHAQGTYAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33147717
• LogD (pH = 7.4): 0.09132007
• Log P: 0.10054108
• 摩尔折射率: 100.3091 cm^3
• 极化性: 32.89714 Å^3
• 极化表面积: 61.0 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: 5
• 质子供体: 0
• Log P: -0.73
• LOG S: -1.09
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 9