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

• ChemBase编号: 532519
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(ncc(c1)CCNC(=O)CC1N(CC(C)C)CCNC1=O)c1ccccc1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCCc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C21H29N5O2/c1-16(2)14-25-11-10-23-21(28)19(25)12-20(27)22-9-8-17-13-24-26(15-17)18-6-4-3-5-7-18/h3-7,13,15-16,19H,8-12,14H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: YCPYULRAOIYWTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3226751
• LogD (pH = 7.4): 1.2844552
• Log P: 1.600303
• 摩尔折射率: 109.5443 cm^3
• 极化性: 42.716045 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -2.85
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7