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

• ChemBase编号: 313975
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1nnc(o1)C
• Canonical SMILES: Cc1nn(cc1CNCc1nnc(o1)C)CC=C
• InChI: InChI=1S/C12H17N5O/c1-4-5-17-8-11(9(2)16-17)6-13-7-12-15-14-10(3)18-12/h4,8,13H,1,5-7H2,2-3H3
• InChIKey: SZOLRHVJMXUPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methyl-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: [(5-methyl-1,3,4-oxadiazol-2-yl)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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0444683
• LogD (pH = 7.4): -0.3016867
• Log P: -0.27578127
• 摩尔折射率: 81.2695 cm^3
• 极化性: 25.86603 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.65
• LOG S: 0.1
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6