2-[5-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 404122
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ncccc3)CCC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H16N6O2/c26-19(13-12-21-25-11-4-2-7-15(13)25)24-10-5-8-16(24)18-22-17(23-27-18)14-6-1-3-9-20-14/h1-4,6-7,9,11-12,16H,5,8,10H2
• InChIKey: LKSTUJQQUNIAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 2-[5-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 3-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}carbonyl)pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6445735
• LogD (pH = 7.4): 2.644584
• Log P: 2.644584
• 摩尔折射率: 119.5739 cm^3
• 极化性: 37.532024 Å^3
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.23
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 3