1-[1-(5-methoxypyridin-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]propan-2-one

• ChemBase编号: 708287
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1(nc(c(c1C)CC(=O)C)C)c1cc(cnc1)OC
• Canonical SMILES: COc1cncc(c1)n1nc(c(c1C)CC(=O)C)C
• InChI: InChI=1S/C14H17N3O2/c1-9(18)5-14-10(2)16-17(11(14)3)12-6-13(19-4)8-15-7-12/h6-8H,5H2,1-4H3
• InChIKey: JXHZGCDILZTVTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methoxypyridin-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]propan-2-one
• IUPAC传统名: 1-[1-(5-methoxypyridin-3-yl)-3,5-dimethylpyrazol-4-yl]propan-2-one
• 别名: 1-[1-(5-methoxypyridin-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]acetone

理论计算性质

JChem

• Acid pKa: 14.279886
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9318835
• LogD (pH = 7.4): 0.98134875
• Log P: 0.9820259
• 摩尔折射率: 73.3259 cm^3
• 极化性: 28.148832 Å^3
• 极化表面积: 57.01 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: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.46
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 4