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

• ChemBase编号: 851401
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: n1c(noc1CN(Cc1cn(nc1)C)C)c1cnccc1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C14H16N6O/c1-19(8-11-6-16-20(2)9-11)10-13-17-14(18-21-13)12-4-3-5-15-7-12/h3-7,9H,8,10H2,1-2H3
• InChIKey: BGHUAYZXNHPCLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(1-methylpyrazol-4-yl)methyl]{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23408294
• LogD (pH = 7.4): 1.050631
• Log P: 1.0821434
• 摩尔折射率: 101.314 cm^3
• 极化性: 30.037615 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.32
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5