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

• ChemBase编号: 318614
• 分子式: C21H28FN5O2
• 平均质量: 401.4777232
• 单一同位素质量: 401.22270338
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1F)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H28FN5O2/c1-14-17(15(2)25-24-14)8-10-26(3)20(28)12-19-21(29)23-9-11-27(19)13-16-6-4-5-7-18(16)22/h4-7,19H,8-13H2,1-3H3,(H,23,29)(H,24,25)
• InChIKey: FDQOGPBXIBXQDD-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}-N-methylacetamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.230601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5566224
• LogD (pH = 7.4): 0.9867317
• Log P: 0.996148
• 摩尔折射率: 110.5927 cm^3
• 极化性: 41.570385 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: 1.83
• LOG S: -1.8
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7