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

• ChemBase编号: 861969
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C17H19N5O2/c1-11(2)15-19-16(24-20-15)14-7-5-8-21(14)17(23)12-10-18-22-9-4-3-6-13(12)22/h3-4,6,9-11,14H,5,7-8H2,1-2H3
• InChIKey: OPTWVBAPSVSLKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• 别名: 3-{[2-(3-isopropyl-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): 2.8335192
• LogD (pH = 7.4): 2.8335297
• Log P: 2.83353
• 摩尔折射率: 100.5175 cm^3
• 极化性: 33.598125 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: 0.33
• LOG S: -3.17
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3