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

• ChemBase编号: 333286
• 分子式: C12H12N6O
• 平均质量: 256.26328
• 单一同位素质量: 256.10725903
• SMILES: c1(nc(on1)Cn1c(ncc1)CC)c1nnccc1
• Canonical SMILES: CCc1nccn1Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C12H12N6O/c1-2-10-13-6-7-18(10)8-11-15-12(17-19-11)9-4-3-5-14-16-9/h3-7H,2,8H2,1H3
• InChIKey: WRMDKXMVQYKYCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.06967518
• LogD (pH = 7.4): 0.8144608
• Log P: 0.99556285
• 摩尔折射率: 80.2783 cm^3
• 极化性: 25.757677 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.55
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4