N-ethyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 857495
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C(C1C(=O)NCCN1CC=C(C)C)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)CC=C(C)C)CCn1cccn1
• InChI: InChI=1S/C18H29N5O2/c1-4-21(12-13-23-9-5-7-20-23)17(24)14-16-18(25)19-8-11-22(16)10-6-15(2)3/h5-7,9,16H,4,8,10-14H2,1-3H3,(H,19,25)
• InChIKey: FLCJBMDDUKFCSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5844197
• LogD (pH = 7.4): 0.3801553
• Log P: 0.4283581
• 摩尔折射率: 109.8267 cm^3
• 极化性: 37.740314 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 2.47
• LOG S: -1.35
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7