3-[5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 839225
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: c1(c2nc(no2)c2nnccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C13H14N6O/c1-3-7-19-9(2)10(8-15-19)13-16-12(18-20-13)11-5-4-6-14-17-11/h4-6,8H,3,7H2,1-2H3
• InChIKey: GPIJBZBWCOEQIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-[5-(5-methyl-1-propylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-[5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-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): 1.5602409
• LogD (pH = 7.4): 1.5602894
• Log P: 1.5602901
• 摩尔折射率: 107.8469 cm^3
• 极化性: 28.268509 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: 1.99
• LOG S: -2.87
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4