N-ethyl-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 609202
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC)CCn1cccn1
• InChI: InChI=1S/C23H33N5O3/c1-5-26(13-14-28-11-6-9-25-28)22(29)15-20-23(30)24-10-12-27(20)16-19-7-8-21(31-4)18(3)17(19)2/h6-9,11,20H,5,10,12-16H2,1-4H3,(H,24,30)
• InChIKey: CSGKXDDMAMCBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: N-ethyl-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: N-ethyl-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.929547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5784941
• LogD (pH = 7.4): 1.6038389
• Log P: 1.6607567
• 摩尔折射率: 131.8667 cm^3
• 极化性: 46.25517 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.32
• LOG S: -1.65
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7