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

• ChemBase编号: 586274
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: c1(C(=O)N2CC(=O)N(c3c(Cl)cccc3)CC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1Cl)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H17ClN4O2/c18-12-3-1-2-4-15(12)22-8-7-21(10-16(22)23)17(24)14-9-13(19-20-14)11-5-6-11/h1-4,9,11H,5-8,10H2,(H,19,20)
• InChIKey: KUXGTEAXZJNJAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6770735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6153444
• LogD (pH = 7.4): 1.6132271
• Log P: 1.6154608
• 摩尔折射率: 90.799 cm^3
• 极化性: 34.063465 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 0.82
• LOG S: -2.41
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3