2-(1-methyl-3-oxopiperazin-2-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 375791
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(ncc(c1)CCNC(=O)CC1C(=O)NCCN1C)c1ccccc1
• Canonical SMILES: O=C(CC1N(C)CCNC1=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H23N5O2/c1-22-10-9-20-18(25)16(22)11-17(24)19-8-7-14-12-21-23(13-14)15-5-3-2-4-6-15/h2-6,12-13,16H,7-11H2,1H3,(H,19,24)(H,20,25)
• InChIKey: IHIIMZVJEFXKDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-3-oxopiperazin-2-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-methyl-3-oxopiperazin-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-(1-methyl-3-oxo-2-piperazinyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.854889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.733773
• LogD (pH = 7.4): 0.29804832
• Log P: 0.3559999
• 摩尔折射率: 95.8001 cm^3
• 极化性: 37.192078 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -1.98
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6