1-(2-methoxyphenyl)-4-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperazin-2-one

• ChemBase编号: 548843
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CC(=O)N(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)c1[nH]nc2c1CC(C)CC2
• InChI: InChI=1S/C20H24N4O3/c1-13-7-8-15-14(11-13)19(22-21-15)20(26)23-9-10-24(18(25)12-23)16-5-3-4-6-17(16)27-2/h3-6,13H,7-12H2,1-2H3,(H,21,22)
• InChIKey: USLXDCPLNNXDNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(2-methoxyphenyl)-4-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperazin-2-one
• 别名: 1-(2-methoxyphenyl)-4-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.219561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5556675
• LogD (pH = 7.4): 1.5557022
• Log P: 1.5557677
• 摩尔折射率: 102.0737 cm^3
• 极化性: 38.274456 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: 1.48
• LOG S: -3.15
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3