2-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 756521
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1N(CCNC1=O)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H27N5O2/c1-18-15(23)9-14-17(24)19-7-8-22(14)11-13-10-20-21-16(13)12-5-3-2-4-6-12/h10,12,14H,2-9,11H2,1H3,(H,18,23)(H,19,24)(H,20,21)
• InChIKey: DFKXKZJLCYIAAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.9341955
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.08034081
• LogD (pH = 7.4): 0.51402634
• Log P: 0.5305766
• 摩尔折射率: 92.1645 cm^3
• 极化性: 35.34276 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.07
• LOG S: -2.88
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5