1-(2-chlorophenyl)-4-(5-methoxy-1H-indazole-3-carbonyl)piperazin-2-one

• ChemBase编号: 558861
• 分子式: C19H17ClN4O3
• 平均质量: 384.81628
• 单一同位素质量: 384.0989181
• SMILES: c1(n[nH]c2c1cc(cc2)OC)C(=O)N1CC(=O)N(c2c(Cl)cccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)N1CCN(C(=O)C1)c1ccccc1Cl
• InChI: InChI=1S/C19H17ClN4O3/c1-27-12-6-7-15-13(10-12)18(22-21-15)19(26)23-8-9-24(17(25)11-23)16-5-3-2-4-14(16)20/h2-7,10H,8-9,11H2,1H3,(H,21,22)
• InChIKey: FCGHOIWODCQXFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.390531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0313444
• LogD (pH = 7.4): 2.0309174
• Log P: 2.0313501
• 摩尔折射率: 101.3497 cm^3
• 极化性: 39.32875 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.02
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3