2-[5-(1-{pyrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 369928
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1C(c2nc(no2)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1cccc2n1ncc2)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H16N6O2/c26-19(16-7-3-5-13-9-11-21-25(13)16)24-12-4-8-15(24)18-22-17(23-27-18)14-6-1-2-10-20-14/h1-3,5-7,9-11,15H,4,8,12H2
• InChIKey: AHSABYFCPZBLLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-{pyrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 2-[5-(1-{pyrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 7-{[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]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): 2.520157
• LogD (pH = 7.4): 2.5202107
• Log P: 2.5202115
• 摩尔折射率: 119.4514 cm^3
• 极化性: 37.53058 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