2-[5-(5-ethyl-1,3-oxazole-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-5-methyl-1H-1,3-benzodiazole

• ChemBase编号: 511103
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(c2nc3c([nH]2)ccc(c3)C)nn2c(c1)CN(C(=O)c1ncoc1CC)CC2
• Canonical SMILES: CCc1ocnc1C(=O)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C20H20N6O2/c1-3-17-18(21-11-28-17)20(27)25-6-7-26-13(10-25)9-16(24-26)19-22-14-5-4-12(2)8-15(14)23-19/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,22,23)
• InChIKey: JXLAHFFAGSTUNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-ethyl-1,3-oxazole-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-5-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[5-(5-ethyl-1,3-oxazole-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-5-methyl-1H-1,3-benzodiazole
• 别名: 5-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-2-(5-methyl-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

Provided by Chembridge

• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.01

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.484193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3969197
• LogD (pH = 7.4): 2.4313958
• Log P: 2.4321733
• 摩尔折射率: 125.0467 cm^3
• 极化性: 40.30657 Å^3
• 极化表面积: 92.84 Å^2