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

• ChemBase编号: 442388
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c(noc1CN(Cc1c(n[nH]c1)c1cc(c(cc1)C)C)C)c1cnccc1
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(c(c1)C)C)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C21H22N6O/c1-14-6-7-16(9-15(14)2)20-18(11-23-25-20)12-27(3)13-19-24-21(26-28-19)17-5-4-8-22-10-17/h4-11H,12-13H2,1-3H3,(H,23,25)
• InChIKey: OCRHESSPYVLPCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.642334
• LogD (pH = 7.4): 3.96374
• Log P: 4.0902376
• 摩尔折射率: 120.9446 cm^3
• 极化性: 42.76305 Å^3
• 极化表面积: 83.73 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: 1
• Log P: 2.64
• LOG S: -3.06
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6