3-(1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidin-2-yl)-5-(propan-2-yl)-1,2-oxazole

• ChemBase编号: 689558
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C17H21N5O2/c1-11(2)15-9-13(19-24-15)14-5-4-6-21(14)17(23)12-10-18-22-8-7-20(3)16(12)22/h7-11,14H,4-6H2,1-3H3
• InChIKey: JPMYOXAKVCTIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidin-2-yl)-5-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 5-isopropyl-3-(1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• 别名: 7-{[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]carbonyl}-1-methyl-1H-imidazo[1,2-b]pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2586339
• LogD (pH = 7.4): 2.2586348
• Log P: 2.2586348
• 摩尔折射率: 100.4871 cm^3
• 极化性: 33.29218 Å^3
• 极化表面积: 68.57 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: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.89
• 极化表面积: 68.57 Å^2
• 可自由旋转的化学键: 3