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

• ChemBase编号: 630784
• 分子式: C12H12N6O
• 平均质量: 256.26328
• 单一同位素质量: 256.10725903
• SMILES: c1(nc(on1)CCn1nccc1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CCn1cccn1
• InChI: InChI=1S/C12H12N6O/c1-9-3-4-10(16-15-9)12-14-11(19-17-12)5-8-18-7-2-6-13-18/h2-4,6-7H,5,8H2,1H3
• InChIKey: TZJPNKQRKBXYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[2-(1H-pyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{5-[2-(pyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-methyl-6-{5-[2-(1H-pyrazol-1-yl)ethyl]-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): 0.7930117
• LogD (pH = 7.4): 0.7931623
• Log P: 0.79316425
• 摩尔折射率: 91.5535 cm^3
• 极化性: 25.675993 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: 0.95
• LOG S: -1.88
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4