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

• ChemBase编号: 568061
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2cn(nc2)c2ccccc2)CCC1
• Canonical SMILES: c1ccc(nc1)c1noc(n1)C1CCCN1Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H20N6O/c1-2-7-17(8-3-1)27-15-16(13-23-27)14-26-12-6-10-19(26)21-24-20(25-28-21)18-9-4-5-11-22-18/h1-5,7-9,11,13,15,19H,6,10,12,14H2
• InChIKey: OZXLCWREINGGGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-(5-{1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 2-(5-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-pyrrolidinyl}-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): 2.2203417
• LogD (pH = 7.4): 3.5420377
• Log P: 3.6706176
• 摩尔折射率: 117.6866 cm^3
• 极化性: 41.50677 Å^3
• 极化表面积: 72.87 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: 2.32
• LOG S: -2.89
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5