3-{5-[(3-methylphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 331630
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n12c(cc(n1)CCC(=O)N1CCOCC1)CN(Cc1cc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(c1)CN1CCn2c(C1)cc(n2)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-17-3-2-4-18(13-17)15-23-7-8-25-20(16-23)14-19(22-25)5-6-21(26)24-9-11-27-12-10-24/h2-4,13-14H,5-12,15-16H2,1H3
• InChIKey: WXDZUBJOLTWKTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(3-methylphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{5-[(3-methylphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 5-(3-methylbenzyl)-2-[3-(4-morpholinyl)-3-oxopropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.05942558
• LogD (pH = 7.4): 1.5155374
• Log P: 1.7070153
• 摩尔折射率: 117.2413 cm^3
• 极化性: 40.63362 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.04
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5