2-butyl-5-[5-(1,3-dimethyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 745717
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c2nc(c3c4c(CN(CC4)CCCC)cnc3C)no2)n(nc(c1)C)C
• Canonical SMILES: CCCCN1CCc2c(C1)cnc(c2c1noc(n1)c1cc(nn1C)C)C
• InChI: InChI=1S/C20H26N6O/c1-5-6-8-26-9-7-16-15(12-26)11-21-14(3)18(16)19-22-20(27-24-19)17-10-13(2)23-25(17)4/h10-11H,5-9,12H2,1-4H3
• InChIKey: BNOLUUUGDJTOOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-5-[5-(1,3-dimethyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-butyl-5-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-butyl-5-[5-(1,3-dimethyl-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): -0.15650173
• LogD (pH = 7.4): 1.6251199
• Log P: 2.8134623
• 摩尔折射率: 138.7197 cm^3
• 极化性: 40.810505 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.22
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5