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

• ChemBase编号: 824500
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: n1(nc(cc1C)C)CCNC(=O)CC1N(Cc2cc(F)ccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCn1nc(cc1C)C
• InChI: InChI=1S/C20H26FN5O2/c1-14-10-15(2)26(24-14)9-7-22-19(27)12-18-20(28)23-6-8-25(18)13-16-4-3-5-17(21)11-16/h3-5,10-11,18H,6-9,12-13H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: TWRMNZGHJOUVAW-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-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.189157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17026871
• LogD (pH = 7.4): 0.67255586
• Log P: 0.6847345
• 摩尔折射率: 115.6334 cm^3
• 极化性: 39.73786 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 2.15
• LOG S: -2.73
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7