3,5-dimethyl-4-(1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidin-2-yl)-1,2-oxazole

• ChemBase编号: 410399
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(c2n(nc1)cc[nH]2)C(=O)N1C(c2c(onc2C)C)CCC1
• Canonical SMILES: Cc1onc(c1C1CCCN1C(=O)c1cnn2c1[nH]cc2)C
• InChI: InChI=1S/C15H17N5O2/c1-9-13(10(2)22-18-9)12-4-3-6-19(12)15(21)11-8-17-20-7-5-16-14(11)20/h5,7-8,12,16H,3-4,6H2,1-2H3
• InChIKey: PSUHGJDUVVHWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-(1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-(1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• 别名: 7-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]carbonyl}-1H-imidazo[1,2-b]pyrazole

理论计算性质

JChem

• Acid pKa: 16.263693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.045132
• LogD (pH = 7.4): 1.0451721
• Log P: 1.0451726
• 摩尔折射率: 91.6334 cm^3
• 极化性: 29.631845 Å^3
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.16
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 2