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

• ChemBase编号: 592263
• 分子式: C15H13F3N6O
• 平均质量: 350.2985296
• 单一同位素质量: 350.11029373
• SMILES: c1(nc(c2cc(n[nH]2)C(F)(F)F)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1[nH]nc(c1)C(F)(F)F)CCNC2
• InChI: InChI=1S/C15H13F3N6O/c1-7-12(9-2-3-19-5-8(9)6-20-7)13-21-14(25-24-13)10-4-11(23-22-10)15(16,17)18/h4,6,19H,2-3,5H2,1H3,(H,22,23)
• InChIKey: NATDJJQBUHOKLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[5-(trifluoromethyl)-2H-pyrazol-3-yl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 8.018856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.91432196
• LogD (pH = 7.4): 0.5896711
• Log P: 1.0550021
• 摩尔折射率: 105.3456 cm^3
• 极化性: 31.08453 Å^3
• 极化表面积: 92.52 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: 2
• Log P: 1.59
• LOG S: -2.1
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 2