N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 511664
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H31N5O2/c1-15-7-5-6-8-18(15)14-27-12-10-23-22(29)20(27)13-21(28)26(4)11-9-19-16(2)24-25-17(19)3/h5-8,20H,9-14H2,1-4H3,(H,23,29)(H,24,25)
• InChIKey: MDFMAZHMFPPBJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.936521
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.025356492
• LogD (pH = 7.4): 1.2535968
• Log P: 1.3668674
• 摩尔折射率: 115.4175 cm^3
• 极化性: 43.64683 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -1.84
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7