[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amine

• ChemBase编号: 468072
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: c1(nc(no1)C)C(N(Cc1c(nn(c1)C)C)C)C
• Canonical SMILES: CN(C(c1onc(n1)C)C)Cc1cn(nc1C)C
• InChI: InChI=1S/C12H19N5O/c1-8-11(7-17(5)14-8)6-16(4)9(2)12-13-10(3)15-18-12/h7,9H,6H2,1-5H3
• InChIKey: HFAMBUJLFUCNNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46039054
• LogD (pH = 7.4): 1.1740384
• Log P: 1.1977946
• 摩尔折射率: 81.7696 cm^3
• 极化性: 26.033873 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -0.52
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4