5-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 567126
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)c(n2c(nc1)ccn2)C
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H18N6O2/c1-13-15(12-21-17-9-10-22-26(13)17)20(27)25-11-5-8-16(25)19-23-18(24-28-19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16H,5,8,11H2,1H3
• InChIKey: RFEXUWRPJUPTOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• 别名: 7-methyl-6-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.767858
• LogD (pH = 7.4): 2.7678957
• Log P: 2.7678962
• 摩尔折射率: 125.0482 cm^3
• 极化性: 38.624146 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: 1.75
• LOG S: -3.42
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 3