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

• ChemBase编号: 566543
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(nc(on1)CCn1nc(c(c1C)C)C)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C15H18N6O/c1-9-5-6-13(18-17-9)15-16-14(22-20-15)7-8-21-12(4)10(2)11(3)19-21/h5-6H,7-8H2,1-4H3
• InChIKey: YXDPBZHMRRWMQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{5-[2-(trimethylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-methyl-6-{5-[2-(3,4,5-trimethyl-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): 1.6475091
• LogD (pH = 7.4): 1.6501896
• Log P: 1.650224
• 摩尔折射率: 106.3359 cm^3
• 极化性: 30.948584 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: 2.33
• LOG S: -3.37
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4