1-(3-methoxyphenyl)-6-methyl-4-[4-(1H-pyrazol-1-yl)benzoyl]piperazin-2-one

• ChemBase编号: 364976
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)CC(=O)N(c2cc(OC)ccc2)C(C1)C
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H22N4O3/c1-16-14-24(15-21(27)26(16)19-5-3-6-20(13-19)29-2)22(28)17-7-9-18(10-8-17)25-12-4-11-23-25/h3-13,16H,14-15H2,1-2H3
• InChIKey: NMAUUJKYGYMAGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-6-methyl-4-[4-(1H-pyrazol-1-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-6-methyl-4-[4-(pyrazol-1-yl)benzoyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-6-methyl-4-[4-(1H-pyrazol-1-yl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.264351
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2207296
• LogD (pH = 7.4): 2.220786
• Log P: 2.2207868
• 摩尔折射率: 109.6823 cm^3
• 极化性: 42.02418 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: 4.14
• LOG S: -3.99
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3