3-ethyl-4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 593702
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1cc(c(cc1)OC)F)CN1C(C(=O)NCC1)CC
• Canonical SMILES: CCC1C(=O)NCCN1Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C
• InChI: InChI=1S/C24H27FN4O2/c1-4-20-24(30)26-11-12-28(20)14-18-15-29(21-8-6-5-7-16(21)2)27-23(18)17-9-10-22(31-3)19(25)13-17/h5-10,13,15,20H,4,11-12,14H2,1-3H3,(H,26,30)
• InChIKey: WAQCPDKKVUWAGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 3-ethyl-4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}piperazin-2-one
• 别名: 3-ethyl-4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.372608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3194647
• LogD (pH = 7.4): 4.29653
• Log P: 4.3464675
• 摩尔折射率: 119.2998 cm^3
• 极化性: 47.17921 Å^3
• 极化表面积: 59.39 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: 4.97
• LOG S: -3.13
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4