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

• ChemBase编号: 446485
• 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)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1c1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)C)C
• InChI: InChI=1S/C19H22N6O2/c1-5-25-16(8-11(2)22-25)19-21-18(23-27-19)17-12(3)20-9-14-10-24(13(4)26)7-6-15(14)17/h8-9H,5-7,10H2,1-4H3
• InChIKey: KIWBJDIJTKVDQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[5-(1-ethyl-3-methyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[5-(2-ethyl-5-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl}ethanone
• 别名: 2-acetyl-5-[5-(1-ethyl-3-methyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-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): 1.1897392
• LogD (pH = 7.4): 1.2127885
• Log P: 1.2130909
• 摩尔折射率: 133.8659 cm^3
• 极化性: 38.739388 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.43
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 3