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

• ChemBase编号: 678781
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CC(=O)N(CC1)C
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CN1CCN(C(=O)C1)C)c1cccc(c1)C
• InChI: InChI=1S/C22H23FN4O/c1-16-5-3-8-20(11-16)27-14-18(13-26-10-9-25(2)21(28)15-26)22(24-27)17-6-4-7-19(23)12-17/h3-8,11-12,14H,9-10,13,15H2,1-2H3
• InChIKey: GYTKVGIYFDXWFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8704093
• LogD (pH = 7.4): 3.6108236
• Log P: 3.636528
• 摩尔折射率: 108.7154 cm^3
• 极化性: 42.831253 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.12
• LOG S: -4.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4