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

• ChemBase编号: 470622
• 分子式: C20H26FN5O3
• 平均质量: 403.4505432
• 单一同位素质量: 403.20196794
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)CC)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1cnn(c1)CC
• InChI: InChI=1S/C20H26FN5O3/c1-3-26-12-14(11-24-26)10-23-19(27)9-18-20(28)22-6-7-25(18)13-15-4-5-16(29-2)8-17(15)21/h4-5,8,11-12,18H,3,6-7,9-10,13H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: MKNRZVTVIAZMGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(1-ethyl-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: 12.957741
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2607236
• LogD (pH = 7.4): 0.472195
• Log P: 0.47569197
• 摩尔折射率: 117.6276 cm^3
• 极化性: 40.52074 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: 1.67
• LOG S: -1.96
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6