2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase编号: 399898
• 分子式: C24H26FN5O2
• 平均质量: 435.4939432
• 单一同位素质量: 435.20705332
• SMILES: n1(ncc(c1)CNC(=O)CC1N(Cc2c(F)cccc2)CCNC1=O)c1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C24H26FN5O2/c1-17-6-2-5-9-21(17)30-15-18(14-28-30)13-27-23(31)12-22-24(32)26-10-11-29(22)16-19-7-3-4-8-20(19)25/h2-9,14-15,22H,10-13,16H2,1H3,(H,26,32)(H,27,31)
• InChIKey: GBKMESXPFLGQCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}acetamide
• 别名: 2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.260995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0648668
• LogD (pH = 7.4): 2.4402494
• Log P: 2.447935
• 摩尔折射率: 120.9153 cm^3
• 极化性: 46.360092 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.52
• LOG S: -3.69
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7