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

• ChemBase编号: 530681
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1C(C(=O)NCC1)CC
• Canonical SMILES: CCC1C(=O)NCCN1Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1
• InChI: InChI=1S/C23H25FN4O2/c1-3-21-23(29)25-11-12-27(21)14-16-15-28(17-7-5-4-6-8-17)26-22(16)19-10-9-18(30-2)13-20(19)24/h4-10,13,15,21H,3,11-12,14H2,1-2H3,(H,25,29)
• InChIKey: INXINEKXWWHJHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.459608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1123862
• LogD (pH = 7.4): 3.8103316
• Log P: 3.833046
• 摩尔折射率: 114.2586 cm^3
• 极化性: 45.420067 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: 4.67
• LOG S: -3.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4