3-[5-(3-hydroxypyridine-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 330526
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c12n(nc(c1)CCC(=O)N1CCOCC1)CCN(C(=O)c1ncccc1O)C2
• Canonical SMILES: O=C(N1CCOCC1)CCc1cc2n(n1)CCN(C2)C(=O)c1ncccc1O
• InChI: InChI=1S/C19H23N5O4/c25-16-2-1-5-20-18(16)19(27)23-6-7-24-15(13-23)12-14(21-24)3-4-17(26)22-8-10-28-11-9-22/h1-2,5,12,25H,3-4,6-11,13H2
• InChIKey: LSEWVRSSBNNCDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-hydroxypyridine-2-carbonyl)-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-hydroxypyridine-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 2-{[2-[3-(4-morpholinyl)-3-oxopropyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.5166173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.060640406
• LogD (pH = 7.4): -0.17450522
• Log P: 0.064802155
• 摩尔折射率: 111.9812 cm^3
• 极化性: 38.227043 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.83
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4