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

• ChemBase编号: 427275
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2c(Cl)cccc2)n[nH]c2c1cccc2
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)c1n[nH]c2c1cccc2)c1ccccc1Cl
• InChI: InChI=1S/C19H17ClN4O2/c1-12-10-24(16-9-5-3-7-14(16)20)17(25)11-23(12)19(26)18-13-6-2-4-8-15(13)21-22-18/h2-9,12H,10-11H2,1H3,(H,21,22)
• InChIKey: QNGZHZUALYJYIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.39

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.182905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6055875
• LogD (pH = 7.4): 2.6048987
• Log P: 2.6055965
• 摩尔折射率: 99.3053 cm^3
• 极化性: 38.635773 Å^3
• 极化表面积: 69.3 Å^2