N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 750923
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C(=O)CC1N(C(C)C)CCNC1=O)C
• Canonical SMILES: CC(N1CCNC(=O)C1CC(=O)N(Cc1c[nH]nc1c1ccc(cc1)F)C)C
• InChI: InChI=1S/C20H26FN5O2/c1-13(2)26-9-8-22-20(28)17(26)10-18(27)25(3)12-15-11-23-24-19(15)14-4-6-16(21)7-5-14/h4-7,11,13,17H,8-10,12H2,1-3H3,(H,22,28)(H,23,24)
• InChIKey: BCBJDAPHWHSANC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.965983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.075022064
• LogD (pH = 7.4): 1.3056927
• Log P: 1.4585408
• 摩尔折射率: 105.4155 cm^3
• 极化性: 41.20965 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.51
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6