2-ethyl-4-(3-methyl-1H-pyrazole-5-carbonyl)-1-(propan-2-yl)piperazine

• ChemBase编号: 790116
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(C(=O)N2CC(N(CC2)C(C)C)CC)[nH]nc(c1)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C14H24N4O/c1-5-12-9-17(6-7-18(12)10(2)3)14(19)13-8-11(4)15-16-13/h8,10,12H,5-7,9H2,1-4H3,(H,15,16)
• InChIKey: AYOUAAXPJWYJOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-(3-methyl-1H-pyrazole-5-carbonyl)-1-(propan-2-yl)piperazine
• IUPAC传统名: 2-ethyl-1-isopropyl-4-(5-methyl-2H-pyrazole-3-carbonyl)piperazine
• 别名: 2-ethyl-1-isopropyl-4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 9.849818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1620386
• LogD (pH = 7.4): 0.5825835
• Log P: 1.098362
• 摩尔折射率: 77.2465 cm^3
• 极化性: 29.111511 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.65
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3