3-methyl-6-{5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 546507
• 分子式: C12H13N7O
• 平均质量: 271.27792
• 单一同位素质量: 271.11815807
• SMILES: c1(nc(on1)CCCn1ncnc1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1nc(on1)CCCn1cncn1
• InChI: InChI=1S/C12H13N7O/c1-9-4-5-10(17-16-9)12-15-11(20-18-12)3-2-6-19-8-13-7-14-19/h4-5,7-8H,2-3,6H2,1H3
• InChIKey: FVBWHDLUYGVDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{5-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-methyl-6-{5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3113133
• LogD (pH = 7.4): 0.3115766
• Log P: 0.31157994
• 摩尔折射率: 95.4826 cm^3
• 极化性: 26.661854 Å^3
• 极化表面积: 95.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.14
• LOG S: -2.61
• 极化表面积: 95.41 Å^2
• 可自由旋转的化学键: 5