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

• ChemBase编号: 728942
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNC(Cn1nccc1)c1ccccc1
• Canonical SMILES: Cc1ccc(n1C)c1nnc(o1)CNC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C20H22N6O/c1-15-9-10-18(25(15)2)20-24-23-19(27-20)13-21-17(14-26-12-6-11-22-26)16-7-4-3-5-8-16/h3-12,17,21H,13-14H2,1-2H3
• InChIKey: TXOCBDYGDNVKRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0607545
• LogD (pH = 7.4): 2.0025299
• Log P: 2.0479147
• 摩尔折射率: 126.6181 cm^3
• 极化性: 39.90928 Å^3
• 极化表面积: 73.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.82
• 极化表面积: 73.7 Å^2
• 可自由旋转的化学键: 7