N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 525504
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c([nH]nc1C)C)Cc1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H26FN5O2/c1-13-16(14(2)25-24-13)7-8-22-19(27)11-18-20(28)23-9-10-26(18)12-15-5-3-4-6-17(15)21/h3-6,18H,7-12H2,1-2H3,(H,22,27)(H,23,28)(H,24,25)
• InChIKey: CUPNUJKELVXKLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.162271
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.3634152
• LogD (pH = 7.4): 0.7640468
• Log P: 0.7724719
• 摩尔折射率: 105.696 cm^3
• 极化性: 39.73648 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: 1.45
• LOG S: -2.33
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7