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

• ChemBase编号: 455351
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C1(CC(=O)N(CCn2nccc2)CC)N(C2CCCC2)CCNC1=O
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1C1CCCC1)CCn1cccn1
• InChI: InChI=1S/C18H29N5O2/c1-2-21(12-13-22-10-5-8-20-22)17(24)14-16-18(25)19-9-11-23(16)15-6-3-4-7-15/h5,8,10,15-16H,2-4,6-7,9,11-14H2,1H3,(H,19,25)
• InChIKey: PNVPQTBGSOAPFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.095643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5074543
• LogD (pH = 7.4): 0.1026328
• Log P: 0.42181388
• 摩尔折射率: 107.1217 cm^3
• 极化性: 37.261536 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -1.07
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6