2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide

• ChemBase编号: 862858
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N(Cc1[nH]ncc1)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(Cc1ccn[nH]1)C
• InChI: InChI=1S/C20H27N5O3/c1-3-28-17-6-4-15(5-7-17)13-25-11-10-21-20(27)18(25)12-19(26)24(2)14-16-8-9-22-23-16/h4-9,18H,3,10-14H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: YHQNLIFKFXPCGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2H-pyrazol-3-ylmethyl)acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.907687
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49102575
• LogD (pH = 7.4): 0.3213936
• Log P: 0.35299116
• 摩尔折射率: 106.9694 cm^3
• 极化性: 40.889183 Å^3
• 极化表面积: 90.56 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: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -0.95
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6