1-(3-chlorophenyl)-4-(1-phenyl-1H-pyrazole-4-carbonyl)piperazin-2-one

• ChemBase编号: 530133
• 分子式: C20H17ClN4O2
• 平均质量: 380.82758
• 单一同位素质量: 380.10400348
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(Cl)ccc3)CC2)cn(nc1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H17ClN4O2/c21-16-5-4-8-18(11-16)24-10-9-23(14-19(24)26)20(27)15-12-22-25(13-15)17-6-2-1-3-7-17/h1-8,11-13H,9-10,14H2
• InChIKey: XCFCLDRGDOHKJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.288565
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5659225
• LogD (pH = 7.4): 2.5659277
• Log P: 2.5659277
• 摩尔折射率: 103.6051 cm^3
• 极化性: 39.54399 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.85
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3