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

• ChemBase编号: 367109
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(nc(on1)c1cc(n2nccc2)ccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cccc(c1)n1cccn1)CCNC2
• InChI: InChI=1S/C20H18N6O/c1-13-18(17-6-8-21-11-15(17)12-22-13)19-24-20(27-25-19)14-4-2-5-16(10-14)26-9-3-7-23-26/h2-5,7,9-10,12,21H,6,8,11H2,1H3
• InChIKey: SEFNFEDEALRYIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[3-(1H-pyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[3-(pyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[3-(1H-pyrazol-1-yl)phenyl]-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): -0.3889316
• LogD (pH = 7.4): 1.1713822
• Log P: 2.7174947
• 摩尔折射率: 124.5407 cm^3
• 极化性: 40.192448 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 2.16
• LOG S: -2.65
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 3