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

• ChemBase编号: 426360
• 分子式: C21H28FN5O3
• 平均质量: 417.4771232
• 单一同位素质量: 417.217618
• SMILES: n1(nc(cc1C)C)CCNC(=O)CC1N(Cc2c(cc(cc2)OC)F)CCNC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C21H28FN5O3/c1-14-10-15(2)27(25-14)9-7-23-20(28)12-19-21(29)24-6-8-26(19)13-16-4-5-17(30-3)11-18(16)22/h4-5,10-11,19H,6-9,12-13H2,1-3H3,(H,23,28)(H,24,29)
• InChIKey: AEDBBGZYIRHFLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.982386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29596913
• LogD (pH = 7.4): 0.5232546
• Log P: 0.52706325
• 摩尔折射率: 122.0966 cm^3
• 极化性: 42.279667 Å^3
• 极化表面积: 88.49 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: 6
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.57
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7