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

• ChemBase编号: 360916
• 分子式: C25H22FN5O2
• 平均质量: 443.4728832
• 单一同位素质量: 443.17575319
• SMILES: n1c(c(cn1c1cc(F)ccc1)CNCCc1nc(no1)c1ccccc1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nn(cc1CNCCc1onc(n1)c1ccccc1)c1cccc(c1)F
• InChI: InChI=1S/C25H22FN5O2/c1-17-10-11-22(32-17)24-19(16-31(29-24)21-9-5-8-20(26)14-21)15-27-13-12-23-28-25(30-33-23)18-6-3-2-4-7-18/h2-11,14,16,27H,12-13,15H2,1H3
• InChIKey: AVDSVLPQSHBVFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0292335
• LogD (pH = 7.4): 3.5601254
• Log P: 5.15347
• 摩尔折射率: 134.8551 cm^3
• 极化性: 48.59684 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.91
• LOG S: -7.15
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 8