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

• ChemBase编号: 583994
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C25H31N5O2/c1-17-22(18(2)28-27-17)10-12-29(3)24(31)15-23-25(32)26-11-13-30(23)16-19-8-9-20-6-4-5-7-21(20)14-19/h4-9,14,23H,10-13,15-16H2,1-3H3,(H,26,32)(H,27,28)
• InChIKey: FSRCIPLTTQRCQC-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-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.9602165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.561229
• LogD (pH = 7.4): 1.7537941
• Log P: 1.8429228
• 摩尔折射率: 126.8265 cm^3
• 极化性: 49.38963 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: 2.86
• LOG S: -2.93
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7