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

• ChemBase编号: 585462
• 分子式: C11H11N7O
• 平均质量: 257.25134
• 单一同位素质量: 257.10250801
• SMILES: n1c(C(n2ncnc2)C)onc1c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)C(n1cncn1)C
• InChI: InChI=1S/C11H11N7O/c1-7-3-4-9(16-15-7)10-14-11(19-17-10)8(2)18-6-12-5-13-18/h3-6,8H,1-2H3
• InChIKey: PKMMBUSGQASMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-methyl-6-{5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-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): 0.37078148
• LogD (pH = 7.4): 0.37099314
• Log P: 0.37099582
• 摩尔折射率: 90.5221 cm^3
• 极化性: 24.907572 Å^3
• 极化表面积: 95.41 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: 0
• Log P: 0.1
• LOG S: -2.47
• 极化表面积: 95.41 Å^2
• 可自由旋转的化学键: 3