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

• ChemBase编号: 735546
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H17N5O2/c26-20(15-13-21-25-12-5-4-9-16(15)25)24-11-6-10-17(24)19-22-18(23-27-19)14-7-2-1-3-8-14/h1-5,7-9,12-13,17H,6,10-11H2
• InChIKey: IMPNEDPXUYITSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-5-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-phenyl-5-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• 别名: 3-{[2-(3-phenyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4912274
• LogD (pH = 7.4): 3.4912379
• Log P: 3.491238
• 摩尔折射率: 122.1028 cm^3
• 极化性: 38.405888 Å^3
• 极化表面积: 76.53 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: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.49
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3