4-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-(1H-indazol-5-yl)piperazin-2-one

• ChemBase编号: 837959
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)CN(Cc2c(c(c(cc2)OC)C)OC)CC1)c1cc2c([nH]nc2)cc1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCN(C(=O)C1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C21H24N4O3/c1-14-19(27-2)7-4-15(21(14)28-3)12-24-8-9-25(20(26)13-24)17-5-6-18-16(10-17)11-22-23-18/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,22,23)
• InChIKey: PYVGUSFOVXIOAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-(1H-indazol-5-yl)piperazin-2-one
• IUPAC传统名: 4-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-(1H-indazol-5-yl)piperazin-2-one
• 别名: 4-(2,4-dimethoxy-3-methylbenzyl)-1-(1H-indazol-5-yl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.159299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7379822
• LogD (pH = 7.4): 2.0351276
• Log P: 2.0406096
• 摩尔折射率: 108.0922 cm^3
• 极化性: 42.23109 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.02
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5