2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase编号: 447827
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(oc(c1CC(=O)NCc1nn2c(c1)CNCC2)C)c1ccccc1
• Canonical SMILES: O=C(Cc1nc(oc1C)c1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H21N5O2/c1-13-17(22-19(26-13)14-5-3-2-4-6-14)10-18(25)21-11-15-9-16-12-20-7-8-24(16)23-15/h2-6,9,20H,7-8,10-12H2,1H3,(H,21,25)
• InChIKey: NDZGKNAOZJDANW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• 别名: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.7220955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9745132
• LogD (pH = 7.4): 0.6938206
• Log P: 1.120431
• 摩尔折射率: 118.8235 cm^3
• 极化性: 37.718998 Å^3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.12
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 5