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

• ChemBase编号: 572580
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN1C(C(=O)NCC1)CC
• Canonical SMILES: CCC1C(=O)NCCN1Cc1cn(nc1c1ccc(o1)C)c1cccc(c1)F
• InChI: InChI=1S/C21H23FN4O2/c1-3-18-21(27)23-9-10-25(18)12-15-13-26(17-6-4-5-16(22)11-17)24-20(15)19-8-7-14(2)28-19/h4-8,11,13,18H,3,9-10,12H2,1-2H3,(H,23,27)
• InChIKey: KDAIBAFNPWNTEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.47021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4241965
• LogD (pH = 7.4): 3.2203333
• Log P: 3.2505252
• 摩尔折射率: 105.336 cm^3
• 极化性: 41.539776 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.06
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5