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

• ChemBase编号: 434884
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1c(noc1CN(Cc1cn(nc1)c1ccccc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1cnn(c1)c1ccccc1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H18N6O/c1-24(12-15-10-21-25(13-15)17-7-3-2-4-8-17)14-18-22-19(23-26-18)16-6-5-9-20-11-16/h2-11,13H,12,14H2,1H3
• InChIKey: LJSQSQSBJRPSOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(1-phenylpyrazol-4-yl)methyl]{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(1-phenyl-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): 1.9255688
• LogD (pH = 7.4): 2.7053316
• Log P: 2.7337193
• 摩尔折射率: 110.7723 cm^3
• 极化性: 38.543674 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.42
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6