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

• ChemBase编号: 583793
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)c2ccc(cc2)OC)C)n[nH]c2c1CCCC2
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H24N4O3/c1-13-19(25)24(14-7-9-15(27-2)10-8-14)12-11-23(13)20(26)18-16-5-3-4-6-17(16)21-22-18/h7-10,13H,3-6,11-12H2,1-2H3,(H,21,22)
• InChIKey: UVUDRQDWPPAQQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8789215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1935358
• LogD (pH = 7.4): 2.1935396
• Log P: 2.1935396
• 摩尔折射率: 102.2248 cm^3
• 极化性: 38.275658 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: 1.05
• LOG S: -2.78
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3