1-{6-methyl-5-[5-(trimethyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}ethan-1-one

• ChemBase编号: 542589
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c2nc(c3c4c(CN(C(=O)C)CC4)cnc3C)no2)c(nn(c1C)C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H22N6O2/c1-10-17(15-6-7-25(13(4)26)9-14(15)8-20-10)18-21-19(27-23-18)16-11(2)22-24(5)12(16)3/h8H,6-7,9H2,1-5H3
• InChIKey: VQYBIXAKMUWAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methyl-5-[5-(trimethyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}ethan-1-one
• IUPAC传统名: 1-{6-methyl-5-[5-(trimethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}ethanone
• 别名: 2-acetyl-6-methyl-5-[5-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1203563
• LogD (pH = 7.4): 1.1438956
• Log P: 1.1442043
• 摩尔折射率: 134.3895 cm^3
• 极化性: 38.667194 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.52
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 2