{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 414092
• 分子式: C24H22N6O2
• 平均质量: 426.47048
• 单一同位素质量: 426.18042397
• SMILES: n1c(noc1CN(Cc1c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)C)c1cnccc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C24H22N6O2/c1-30(15-22-27-24(29-32-22)19-4-3-9-25-12-19)14-20-13-26-28-23(20)18-6-5-17-11-21(31-2)8-7-16(17)10-18/h3-13H,14-15H2,1-2H3,(H,26,28)
• InChIKey: YEBMTFWMKLAJEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[3-(6-methoxy-2-naphthyl)-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: 14.4600315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4477403
• LogD (pH = 7.4): 3.7689726
• Log P: 3.8954098
• 摩尔折射率: 133.7756 cm^3
• 极化性: 49.280807 Å^3
• 极化表面积: 92.96 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: 7
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.24
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 6