1-{5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 838339
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2CC(N(c3c(OC)cccc3)CC2)(C)C)cc(n[nH]1)C(=O)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C19H24N4O3/c1-13(24)14-11-15(21-20-14)18(25)22-9-10-23(19(2,3)12-22)16-7-5-6-8-17(16)26-4/h5-8,11H,9-10,12H2,1-4H3,(H,20,21)
• InChIKey: WWMPESHJXCDINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1H-pyrazol-3-yl}ethanone
• 别名: 1-(5-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-1H-pyrazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 7.8352523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7144505
• LogD (pH = 7.4): 1.5847279
• Log P: 1.7166414
• 摩尔折射率: 100.5943 cm^3
• 极化性: 37.320065 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 0.11
• LOG S: -3.2
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4