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

• ChemBase编号: 735531
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(C(=O)CC1N(CC(C)C)CCNC1=O)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N(Cc1c[nH]nc1c1ccccc1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)13-26-10-9-22-21(28)18(26)11-19(27)25(3)14-17-12-23-24-20(17)16-7-5-4-6-8-16/h4-8,12,15,18H,9-11,13-14H2,1-3H3,(H,22,28)(H,23,24)
• InChIKey: KWQUAHAQZUBBBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.012738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08219409
• LogD (pH = 7.4): 1.4990288
• Log P: 1.7867591
• 摩尔折射率: 109.7759 cm^3
• 极化性: 43.39579 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: 0.8
• LOG S: -2.68
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7