3-(3-fluorophenyl)-4-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 563856
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)Cc1cn(nc1)c1ccc(cc1)C
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)Cc1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C21H21FN4O/c1-15-5-7-19(8-6-15)26-14-16(12-24-26)13-25-10-9-23-21(27)20(25)17-3-2-4-18(22)11-17/h2-8,11-12,14,20H,9-10,13H2,1H3,(H,23,27)
• InChIKey: NTQRYJDOBGOYPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.191327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2215257
• LogD (pH = 7.4): 3.314873
• Log P: 3.3162057
• 摩尔折射率: 103.4124 cm^3
• 极化性: 39.61574 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.47
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4