N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-methyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 787300
• 分子式: C18H15FN6O
• 平均质量: 350.3497032
• 单一同位素质量: 350.12913735
• SMILES: c1(c(nc([nH]1)CNc1oc(nn1)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNc1nnc(o1)C
• InChI: InChI=1S/C18H15FN6O/c1-11-24-25-18(26-11)21-10-15-22-16(12-5-4-6-13(19)9-12)17(23-15)14-7-2-3-8-20-14/h2-9H,10H2,1H3,(H,21,25)(H,22,23)
• InChIKey: HILXAWOKDBZFRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-methyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-methyl-1,3,4-oxadiazol-2-amine
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-5-methyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 9.2030525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7976867
• LogD (pH = 7.4): 1.8181037
• Log P: 1.82513
• 摩尔折射率: 95.4512 cm^3
• 极化性: 37.234406 Å^3
• 极化表面积: 92.52 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: 5
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.23
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 5