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

• ChemBase编号: 409559
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: c1(nc(on1)c1cc(n2cnnc2)ccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cccc(c1)n1cnnc1)CCNC2
• InChI: InChI=1S/C19H17N7O/c1-12-17(16-5-6-20-8-14(16)9-21-12)18-24-19(27-25-18)13-3-2-4-15(7-13)26-10-22-23-11-26/h2-4,7,9-11,20H,5-6,8H2,1H3
• InChIKey: BDIKPZHCQBTOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[3-(4H-1,2,4-triazol-4-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-(1,2,4-triazol-4-yl)phenyl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[3-(4H-1,2,4-triazol-4-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7934831
• LogD (pH = 7.4): -0.23309207
• Log P: 1.313022
• 摩尔折射率: 134.3436 cm^3
• 极化性: 39.310375 Å^3
• 极化表面积: 94.55 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: 7
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.2
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 3