1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 679591
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C20H27FN4O2/c1-3-27-12-11-25-19(13-16(2)22-25)20(26)24-9-7-23(8-10-24)15-17-5-4-6-18(21)14-17/h4-6,13-14H,3,7-12,15H2,1-2H3
• InChIKey: JZCLQFWJBTUOFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0732596
• LogD (pH = 7.4): 1.7530951
• Log P: 1.7745967
• 摩尔折射率: 114.9734 cm^3
• 极化性: 38.994896 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.52
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7