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

• ChemBase编号: 825657
• 分子式: C21H27F2N5O2
• 平均质量: 419.4681864
• 单一同位素质量: 419.21328157
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H27F2N5O2/c1-13-16(14(2)26-25-13)6-8-27(3)20(29)11-19-21(30)24-7-9-28(19)12-15-4-5-17(22)18(23)10-15/h4-5,10,19H,6-9,11-12H2,1-3H3,(H,24,30)(H,25,26)
• InChIKey: LROBVXXWCSIMAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.622682
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9350395
• LogD (pH = 7.4): 1.135594
• Log P: 1.13885
• 摩尔折射率: 110.8091 cm^3
• 极化性: 41.296474 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 1.91
• LOG S: -2.48
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7