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

• ChemBase编号: 841756
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C(C1C(=O)NCCN1C)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C18H23N5O2/c1-21-10-8-19-18(25)16(21)12-17(24)22(2)13-14-5-3-6-15(11-14)23-9-4-7-20-23/h3-7,9,11,16H,8,10,12-13H2,1-2H3,(H,19,25)
• InChIKey: BMNPJHZCGDNJOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.202787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8056474
• LogD (pH = 7.4): 0.23212959
• Log P: 0.29101476
• 摩尔折射率: 95.9418 cm^3
• 极化性: 37.189983 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.38
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5