5-(propan-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 592570
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(c(ocn1)C(C)C)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(c1ncoc1C(C)C)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H19N5O2/c1-9(2)13-12(17-8-21-13)14(20)16-6-10-5-11-7-15-3-4-19(11)18-10/h5,8-9,15H,3-4,6-7H2,1-2H3,(H,16,20)
• InChIKey: QTQGHSKMZHQWNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-isopropyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-oxazole-4-carboxamide
• 别名: 5-isopropyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.5588045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0919325
• LogD (pH = 7.4): -0.42361206
• Log P: 0.002990506
• 摩尔折射率: 88.6661 cm^3
• 极化性: 29.13365 Å^3
• 极化表面积: 84.98 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.01
• 极化表面积: 84.98 Å^2