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

• ChemBase编号: 639497
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(nc(on1)C)c1c2c(CN(C(=O)Cn3ncc4c3cccc4)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)C)C)Cn1ncc2c1cccc2
• InChI: InChI=1S/C21H20N6O2/c1-13-20(21-24-14(2)29-25-21)17-7-8-26(11-16(17)9-22-13)19(28)12-27-18-6-4-3-5-15(18)10-23-27/h3-6,9-10H,7-8,11-12H2,1-2H3
• InChIKey: HIYHBPYPWFGYCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-1-yl)-1-[6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 2-(indazol-1-yl)-1-[6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: 2-(1H-indazol-1-ylacetyl)-6-methyl-5-(5-methyl-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): 1.6996171
• LogD (pH = 7.4): 1.7228283
• Log P: 1.7231328
• 摩尔折射率: 129.814 cm^3
• 极化性: 41.93251 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: 1.27
• LOG S: -3.11
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 3