6-{2-[3-(morpholin-4-yl)-3-oxopropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyridine-3-carbonitrile

• ChemBase编号: 718685
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12n(nc(c1)CCC(=O)N1CCOCC1)CCN(c1ncc(C#N)cc1)C2
• Canonical SMILES: N#Cc1ccc(nc1)N1CCn2c(C1)cc(n2)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H22N6O2/c20-12-15-1-3-18(21-13-15)24-5-6-25-17(14-24)11-16(22-25)2-4-19(26)23-7-9-27-10-8-23/h1,3,11,13H,2,4-10,14H2
• InChIKey: LXYBJMUQELQESI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[3-(morpholin-4-yl)-3-oxopropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{2-[3-(morpholin-4-yl)-3-oxopropyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyridine-3-carbonitrile
• 别名: 6-[2-[3-(4-morpholinyl)-3-oxopropyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.592684
• LogD (pH = 7.4): 0.59311676
• Log P: 0.5931223
• 摩尔折射率: 111.9642 cm^3
• 极化性: 37.615295 Å^3
• 极化表面积: 87.28 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: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.65
• 极化表面积: 87.28 Å^2
• 可自由旋转的化学键: 4