3-(4-fluorophenyl)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazin-2-one

• ChemBase编号: 860461
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: N1(C(C(=O)NCC1)c1ccc(cc1)F)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C18H17FN4O2/c19-13-3-1-12(2-4-13)17-18(24)20-9-10-23(17)11-14-5-6-16(25-14)15-7-8-21-22-15/h1-8,17H,9-11H2,(H,20,24)(H,21,22)
• InChIKey: WFKYRBSLMWPQFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazin-2-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazin-2-one
• 别名: 3-(4-fluorophenyl)-4-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.774713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8333693
• LogD (pH = 7.4): 2.0312548
• Log P: 2.0344732
• 摩尔折射率: 90.7295 cm^3
• 极化性: 35.425076 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.18
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 4