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

• ChemBase编号: 525452
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 429.2376045
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC)CCn1cccn1
• InChI: InChI=1S/C22H31N5O4/c1-4-25(13-14-27-11-6-9-24-27)20(28)15-18-22(29)23-10-12-26(18)16-17-7-5-8-19(30-2)21(17)31-3/h5-9,11,18H,4,10,12-16H2,1-3H3,(H,23,29)
• InChIKey: PTBIYQCGAVNMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.800411
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.044897374
• LogD (pH = 7.4): 0.46704134
• Log P: 0.4762426
• 摩尔折射率: 128.2475 cm^3
• 极化性: 45.26354 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.16
• LOG S: -1.12
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7