5-(1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 632542
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: Cc1ccc2n(c1)c(F)c(n2)C(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C18H20FN5O2/c1-10(2)16-21-17(26-22-16)12-5-4-8-23(12)18(25)14-15(19)24-9-11(3)6-7-13(24)20-14/h6-7,9-10,12H,4-5,8H2,1-3H3
• InChIKey: WMNQADOKHHQPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-2-yl)-3-isopropyl-1,2,4-oxadiazole
• 别名: 3-fluoro-2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-6-methylimidazo[1,2-a]pyridine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 0.76
• LOG S: -2.46
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.9352436
• LogD (pH = 7.4): 2.9353883
• Log P: 2.93539
• 摩尔折射率: 95.3161 cm^3
• 极化性: 34.4533 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
• 质子受体: 4
• 质子供体: 0