1-(3-chlorophenyl)-4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-2-one

• ChemBase编号: 390990
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H17ClN4O2/c18-11-3-1-4-12(9-11)22-8-7-21(10-15(22)23)17(24)16-13-5-2-6-14(13)19-20-16/h1,3-4,9H,2,5-8,10H2,(H,19,20)
• InChIKey: MSTNEDOYFBOGDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.749267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.941919
• LogD (pH = 7.4): 1.9419225
• Log P: 1.9419228
• 摩尔折射率: 91.4715 cm^3
• 极化性: 33.980225 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.49
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2