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

• ChemBase编号: 381106
• 分子式: C22H30FN5O3
• 平均质量: 431.5037032
• 单一同位素质量: 431.23326807
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C22H30FN5O3/c1-14-18(15(2)26-25-14)7-9-27(3)21(29)12-20-22(30)24-8-10-28(20)13-16-5-6-17(31-4)11-19(16)23/h5-6,11,20H,7-10,12-13H2,1-4H3,(H,24,30)(H,25,26)
• InChIKey: LYPCRPKHIZAMIN-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-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.035496
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.57915676
• LogD (pH = 7.4): 0.83405685
• Log P: 0.8384767
• 摩尔折射率: 117.0559 cm^3
• 极化性: 44.110443 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -1.85
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 7