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

• ChemBase编号: 497079
• 分子式: C20H26FN5O3
• 平均质量: 403.4505432
• 单一同位素质量: 403.20196794
• SMILES: c1(c([nH]nc1C)C)CNC(=O)CC1N(Cc2c(cc(cc2)OC)F)CCNC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H26FN5O3/c1-12-16(13(2)25-24-12)10-23-19(27)9-18-20(28)22-6-7-26(18)11-14-4-5-15(29-3)8-17(14)21/h4-5,8,18H,6-7,9-11H2,1-3H3,(H,22,28)(H,23,27)(H,24,25)
• InChIKey: SSOJNCVPXKYRCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.138904
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.106610015
• LogD (pH = 7.4): 0.3225712
• Log P: 0.32613945
• 摩尔折射率: 107.4042 cm^3
• 极化性: 40.44591 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 1.56
• LOG S: -1.97
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6