2-(2-methoxyethoxy)-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one

• ChemBase编号: 428833
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(c2nn3c(c2)CN(C(=O)COCCOC)CC3)nc2c(n1C)cccc2
• Canonical SMILES: COCCOCC(=O)N1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H23N5O3/c1-22-17-6-4-3-5-15(17)20-19(22)16-11-14-12-23(7-8-24(14)21-16)18(25)13-27-10-9-26-2/h3-6,11H,7-10,12-13H2,1-2H3
• InChIKey: UAULTKBDQWTVRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethoxy)-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one
• IUPAC传统名: 2-(2-methoxyethoxy)-1-[2-(1-methyl-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• 别名: 5-[(2-methoxyethoxy)acetyl]-2-(1-methyl-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 19.7479
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0071763
• LogD (pH = 7.4): 1.0172015
• Log P: 1.0173309
• 摩尔折射率: 121.7175 cm^3
• 极化性: 40.084362 Å^3
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.93
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 6