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

• ChemBase编号: 585470
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1nnc(o1)CC)CC
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1nnc(o1)CC)CC)C
• InChI: InChI=1S/C15H23N5O/c1-5-8-20-10-13(12(4)18-20)9-19(7-3)11-15-17-16-14(6-2)21-15/h5,10H,1,6-9,11H2,2-4H3
• InChIKey: GFCAONNYSSHMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41418517
• LogD (pH = 7.4): 1.1399825
• Log P: 1.1646105
• 摩尔折射率: 95.9397 cm^3
• 极化性: 31.377695 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -0.71
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8