{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 545219
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(noc1CN(Cc1c(nn(c1)CC=C)C)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(Cc1cn(nc1C)CC=C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-4-11-24(13-18-14-25(12-5-2)22-16(18)3)15-19-21-20(23-26-19)17-9-7-6-8-10-17/h4-10,14H,1-2,11-13,15H2,3H3
• InChIKey: OAEOKGXIZMMOLI-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}[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-ylamine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3680701
• LogD (pH = 7.4): 3.961824
• Log P: 3.9783337
• 摩尔折射率: 126.3878 cm^3
• 极化性: 39.656746 Å^3
• 极化表面积: 59.98 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: 3.08
• LOG S: -3.37
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 9