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

• ChemBase编号: 593729
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: n1(nc(c(c1C)CC(=O)C)C)c1cc(C(=O)CC)ccc1
• Canonical SMILES: CCC(=O)c1cccc(c1)n1nc(c(c1C)CC(=O)C)C
• InChI: InChI=1S/C17H20N2O2/c1-5-17(21)14-7-6-8-15(10-14)19-13(4)16(9-11(2)20)12(3)18-19/h6-8,10H,5,9H2,1-4H3
• InChIKey: CULRJUSVNLHLIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,5-dimethyl-1-(3-propanoylphenyl)-1H-pyrazol-4-yl]propan-2-one
• IUPAC传统名: 1-[3,5-dimethyl-1-(3-propanoylphenyl)pyrazol-4-yl]propan-2-one
• 别名: 1-{3-[3,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-1-yl]phenyl}propan-1-one

理论计算性质

JChem

• Acid pKa: 14.284992
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6146355
• LogD (pH = 7.4): 2.6155415
• Log P: 2.615553
• 摩尔折射率: 84.0493 cm^3
• 极化性: 32.102085 Å^3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.29
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 5