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

• ChemBase编号: 369076
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(c(n(nc1)CC=C)C)CN1C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C18H21FN4O/c1-3-8-23-13(2)15(11-21-23)12-22-9-7-20-18(24)17(22)14-5-4-6-16(19)10-14/h3-6,10-11,17H,1,7-9,12H2,2H3,(H,20,24)
• InChIKey: USAFHHRBUKRIGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.226894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9369315
• LogD (pH = 7.4): 2.0735807
• Log P: 2.0756369
• 摩尔折射率: 103.2253 cm^3
• 极化性: 34.642048 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: 0.77
• LOG S: -2.25
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5