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

• ChemBase编号: 354259
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: c1(nc(on1)Cn1ncnc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)Cn1cncn1)CCNC2
• InChI: InChI=1S/C14H15N7O/c1-9-13(11-2-3-15-4-10(11)5-17-9)14-19-12(22-20-14)6-21-8-16-7-18-21/h5,7-8,15H,2-4,6H2,1H3
• InChIKey: NERFUADVWQEYAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(1H-1,2,4-triazol-1-ylmethyl)-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): -2.9557724
• LogD (pH = 7.4): -1.3954042
• Log P: 0.15091892
• 摩尔折射率: 103.0945 cm^3
• 极化性: 30.139221 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: -0.79
• LOG S: -1.0
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 3