methyl 4-({4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 862171
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H19FN4O3/c1-25-17(24)16-13(8-19-20-16)10-21-5-6-22(15(23)11-21)9-12-3-2-4-14(18)7-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,19,20)
• InChIKey: LYKAOTNMPBKMMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-({4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[4-(3-fluorobenzyl)-3-oxo-1-piperazinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.970376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1794719
• LogD (pH = 7.4): 1.2204745
• Log P: 1.2221968
• 摩尔折射率: 90.5016 cm^3
• 极化性: 33.95641 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 0.51
• LOG S: -2.16
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6