2-ethyl-4-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(propan-2-yl)piperazine

• ChemBase编号: 647412
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N2CC(N(CC2)C(C)C)CC)cc(n[nH]1)c1c(OC)cccc1
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1[nH]nc(c1)c1ccccc1OC
• InChI: InChI=1S/C20H28N4O2/c1-5-15-13-23(10-11-24(15)14(2)3)20(25)18-12-17(21-22-18)16-8-6-7-9-19(16)26-4/h6-9,12,14-15H,5,10-11,13H2,1-4H3,(H,21,22)
• InChIKey: GZQLNESEZXXQSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.72
• LOG S: -3.27
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 103.8824 cm^3
• 极化性: 40.824974 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.174078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6014019
• LogD (pH = 7.4): 2.3363159
• Log P: 2.676469