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

• ChemBase编号: 725438
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(c(nn(c1)CC=C)C)CN1C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCNC(=O)C1c1cccc(c1)F)C
• InChI: InChI=1S/C18H21FN4O/c1-3-8-23-12-15(13(2)21-23)11-22-9-7-20-18(24)17(22)14-5-4-6-16(19)10-14/h3-6,10,12,17H,1,7-9,11H2,2H3,(H,20,24)
• InChIKey: JOYBTGQTFUBTRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.215959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8770995
• LogD (pH = 7.4): 2.0055327
• Log P: 2.0074458
• 摩尔折射率: 102.6671 cm^3
• 极化性: 34.640606 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.69
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5