4-[5-(1-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 819461
• 分子式: C21H17N7O
• 平均质量: 383.40598
• 单一同位素质量: 383.1494582
• SMILES: n1c(onc1c1ccncc1)C(n1c(ncc1)c1cc(n2nccc2)ccc1)C
• Canonical SMILES: CC(n1ccnc1c1cccc(c1)n1cccn1)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C21H17N7O/c1-15(21-25-19(26-29-21)16-6-9-22-10-7-16)27-13-11-23-20(27)17-4-2-5-18(14-17)28-12-3-8-24-28/h2-15H,1H3
• InChIKey: DCXYJDVXCWWIII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 4-[5-(1-{2-[3-(pyrazol-1-yl)phenyl]imidazol-1-yl}ethyl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 4-[5-(1-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-1,2,4-oxadiazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.900933
• LogD (pH = 7.4): 3.4402401
• Log P: 3.4572377
• 摩尔折射率: 129.6766 cm^3
• 极化性: 42.173996 Å^3
• 极化表面积: 87.45 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: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.29
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 5