1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine

• ChemBase编号: 466575
• 分子式: C22H23FN6O2
• 平均质量: 422.4554232
• 单一同位素质量: 422.18665223
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN1CCN(c2nonc2C)CC1
• Canonical SMILES: Fc1cccc(c1)n1cc(c(n1)c1ccc(o1)C)CN1CCN(CC1)c1nonc1C
• InChI: InChI=1S/C22H23FN6O2/c1-15-6-7-20(30-15)21-17(14-29(24-21)19-5-3-4-18(23)12-19)13-27-8-10-28(11-9-27)22-16(2)25-31-26-22/h3-7,12,14H,8-11,13H2,1-2H3
• InChIKey: YHJLYBUWPLHECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• IUPAC传统名: 1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• 别名: 1-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1696763
• LogD (pH = 7.4): 3.3915083
• Log P: 3.4889596
• 摩尔折射率: 117.3078 cm^3
• 极化性: 44.261623 Å^3
• 极化表面积: 76.36 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: 7
• 质子供体: 0
• Log P: 4.22
• LOG S: -5.53
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 5