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

• ChemBase编号: 380516
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1c(onc1C)C(NCc1c(nn(c1)CC=C)C)CC
• Canonical SMILES: Cc1nn(cc1CNC(c1nc(no1)C)CC)CC=C
• InChI: InChI=1S/C14H21N5O/c1-5-7-19-9-12(10(3)17-19)8-15-13(6-2)14-16-11(4)18-20-14/h5,9,13,15H,1,6-8H2,2-4H3
• InChIKey: MMRGPBOUHKPFAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.076127
• LogD (pH = 7.4): 1.973778
• Log P: 2.0138955
• 摩尔折射率: 90.1616 cm^3
• 极化性: 29.539082 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -1.71
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 7