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

• ChemBase编号: 553228
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1c(noc1CC(C)C)Cn1nc(cc1)c1cc(c2ccncc2)ccc1
• Canonical SMILES: CC(Cc1onc(n1)Cn1ccc(n1)c1cccc(c1)c1ccncc1)C
• InChI: InChI=1S/C21H21N5O/c1-15(2)12-21-23-20(25-27-21)14-26-11-8-19(24-26)18-5-3-4-17(13-18)16-6-9-22-10-7-16/h3-11,13,15H,12,14H2,1-2H3
• InChIKey: QUOXLUQCFYUXOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.27131
• LogD (pH = 7.4): 4.383299
• Log P: 4.3849845
• 摩尔折射率: 115.6615 cm^3
• 极化性: 41.917076 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.89
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6