4-[2-(2H-indazol-2-yl)acetyl]-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one

• ChemBase编号: 373351
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: N1(C(=O)CN(C(=O)Cn2nc3c(c2)cccc3)CC1(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C22H24N4O3/c1-22(2)15-24(13-21(28)26(22)17-8-10-18(29-3)11-9-17)20(27)14-25-12-16-6-4-5-7-19(16)23-25/h4-12H,13-15H2,1-3H3
• InChIKey: IBIONSZSEHSJHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2H-indazol-2-yl)acetyl]-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• IUPAC传统名: 4-[2-(indazol-2-yl)acetyl]-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• 别名: 4-(2H-indazol-2-ylacetyl)-1-(4-methoxyphenyl)-6,6-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.262132
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0391173
• LogD (pH = 7.4): 2.0391324
• Log P: 2.0391326
• 摩尔折射率: 119.7688 cm^3
• 极化性: 43.16271 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.79
• LOG S: -3.27
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3