1-ethyl-4-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 382779
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1c(noc1CN(Cc1cn(c(c1)C#N)CC)C)c1ncccc1
• Canonical SMILES: N#Cc1cc(cn1CC)CN(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C17H18N6O/c1-3-23-11-13(8-14(23)9-18)10-22(2)12-16-20-17(21-24-16)15-6-4-5-7-19-15/h4-8,11H,3,10,12H2,1-2H3
• InChIKey: YKZRBTRRBQAGHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-[(methyl{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2933933
• LogD (pH = 7.4): 2.3950512
• Log P: 2.4650426
• 摩尔折射率: 102.0418 cm^3
• 极化性: 34.61556 Å^3
• 极化表面积: 83.77 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: 6
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.46
• 极化表面积: 83.77 Å^2
• 可自由旋转的化学键: 6