4-[5-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 691094
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccncc3)CCC2)c2n(nc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N1CCCC1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H20N6O2/c26-19(14-12-21-25-11-2-1-4-15(14)25)24-10-3-5-16(24)18-22-17(23-27-18)13-6-8-20-9-7-13/h6-9,12,16H,1-5,10-11H2
• InChIKey: WAHNEMKWJQNWIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 4-[5-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 3-{[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[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): 1.5502623
• LogD (pH = 7.4): 1.5508403
• Log P: 1.5508476
• 摩尔折射率: 121.4725 cm^3
• 极化性: 37.213573 Å^3
• 极化表面积: 89.94 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: 0.68
• LOG S: -2.44
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 3