4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 455477
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: N1(C(=O)CN(Cc2c(n[nH]c2)c2cc(F)ccc2)C(C1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C22H23FN4O/c1-15-5-3-8-20(9-15)27-12-16(2)26(14-21(27)28)13-18-11-24-25-22(18)17-6-4-7-19(23)10-17/h3-11,16H,12-14H2,1-2H3,(H,24,25)
• InChIKey: KYWLALROEVSBLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.416327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.14031
• LogD (pH = 7.4): 3.9020865
• Log P: 3.929427
• 摩尔折射率: 108.2375 cm^3
• 极化性: 42.13529 Å^3
• 极化表面积: 52.23 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: 3.61
• LOG S: -5.04
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4