4-(1H-indazole-3-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 646249
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2ccc(cc2)C)n[nH]c2c1cccc2
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H20N4O2/c1-13-7-9-15(10-8-13)24-11-14(2)23(12-18(24)25)20(26)19-16-5-3-4-6-17(16)21-22-19/h3-10,14H,11-12H2,1-2H3,(H,21,22)
• InChIKey: WJBVQNHECSPJKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indazole-3-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(1H-indazole-3-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(1H-indazol-3-ylcarbonyl)-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.182908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.514964
• LogD (pH = 7.4): 2.5142753
• Log P: 2.5149732
• 摩尔折射率: 99.5417 cm^3
• 极化性: 38.51803 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: 1.51
• LOG S: -3.03
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2