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

• ChemBase编号: 789069
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c2nc(c3c4c(cnc3C)CNCC4)no2)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)c1onc(n1)c1c(C)ncc2c1CCNC2)C
• InChI: InChI=1S/C18H22N6O/c1-4-5-13-8-15(24(3)22-13)18-21-17(23-25-18)16-11(2)20-10-12-9-19-7-6-14(12)16/h8,10,19H,4-7,9H2,1-3H3
• InChIKey: NPKXPKGFZXSXRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(1-methyl-3-propyl-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-(2-methyl-5-propylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(1-methyl-3-propyl-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

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8947219
• LogD (pH = 7.4): 0.6657886
• Log P: 2.2114832
• 摩尔折射率: 128.7793 cm^3
• 极化性: 37.126316 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.18
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4