4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase编号: 823122
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)OC)cc(n[nH]1)C1CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H20N4O3/c1-25-14-6-4-13(5-7-14)22-9-8-21(11-17(22)23)18(24)16-10-15(19-20-16)12-2-3-12/h4-7,10,12H,2-3,8-9,11H2,1H3,(H,19,20)
• InChIKey: BKRPZDVRQANRQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-1-(4-methoxyphenyl)piperazin-2-one
• 别名: 4-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-1-(4-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.677074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8536284
• LogD (pH = 7.4): 0.85151124
• Log P: 0.8537448
• 摩尔折射率: 92.4574 cm^3
• 极化性: 34.678955 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: -0.07
• LOG S: -2.93
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4