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

• ChemBase编号: 511291
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)CC)C1CCCC1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)CC1C(=O)NCCN1C1CCCC1
• InChI: InChI=1S/C17H27N5O2/c1-2-21-12-13(11-20-21)10-19-16(23)9-15-17(24)18-7-8-22(15)14-5-3-4-6-14/h11-12,14-15H,2-10H2,1H3,(H,18,24)(H,19,23)
• InChIKey: JDXXLWPGWSTSCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.898586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8775282
• LogD (pH = 7.4): -0.2372859
• Log P: 0.120890066
• 摩尔折射率: 102.7486 cm^3
• 极化性: 35.342834 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -1.63
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5