N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 502839
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)CC1N(C(C)C)CCNC1=O
• Canonical SMILES: CCC(n1ncc(c1NC(=O)CC1C(=O)NCCN1C(C)C)C)CC
• InChI: InChI=1S/C18H31N5O2/c1-6-14(7-2)23-17(13(5)11-20-23)21-16(24)10-15-18(25)19-8-9-22(15)12(3)4/h11-12,14-15H,6-10H2,1-5H3,(H,19,25)(H,21,24)
• InChIKey: ZHCSKKXTZDNPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]acetamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.704449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5214643
• LogD (pH = 7.4): 1.7869483
• Log P: 1.8969988
• 摩尔折射率: 110.2099 cm^3
• 极化性: 37.819584 Å^3
• 极化表面积: 79.26 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: 2.01
• LOG S: -3.46
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7