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

• ChemBase编号: 336140
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C1(C(=O)NCCN1CCC(C)C)CC(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C21H29N5O2/c1-16(2)8-12-25-13-10-22-21(28)19(25)14-20(27)23-15-17-4-6-18(7-5-17)26-11-3-9-24-26/h3-7,9,11,16,19H,8,10,12-15H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: ILTJJFCSEHGLLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31144434
• LogD (pH = 7.4): 1.3252032
• Log P: 1.6782568
• 摩尔折射率: 109.4673 cm^3
• 极化性: 42.713703 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: 3.2
• LOG S: -2.9
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7