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

• ChemBase编号: 725828
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2ccc(n3nccc3)cc2)CCC1
• Canonical SMILES: C1CN(C(C1)c1onc(n1)c1ccccn1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H20N6O/c1-2-11-22-18(5-1)20-24-21(28-25-20)19-6-3-13-26(19)15-16-7-9-17(10-8-16)27-14-4-12-23-27/h1-2,4-5,7-12,14,19H,3,6,13,15H2
• InChIKey: JXVYVXGJPPMPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 2-[5-(1-{[4-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 2-(5-{1-[4-(1H-pyrazol-1-yl)benzyl]-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): 1.5232295
• LogD (pH = 7.4): 3.2216356
• Log P: 3.6706176
• 摩尔折射率: 117.6866 cm^3
• 极化性: 41.506214 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