5-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile

• ChemBase编号: 770816
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c12n(c(CC(=O)N3Cc4n(nc(c4)C#N)CC3)cn1)cccc2C
• Canonical SMILES: N#Cc1nn2c(c1)CN(CC2)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C17H16N6O/c1-12-3-2-4-22-14(10-19-17(12)22)8-16(24)21-5-6-23-15(11-21)7-13(9-18)20-23/h2-4,7,10H,5-6,8,11H2,1H3
• InChIKey: QMBZIRMAIXBTPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• IUPAC传统名: 5-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• 别名: 5-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18038762
• LogD (pH = 7.4): 0.5625894
• Log P: 0.61388564
• 摩尔折射率: 100.5524 cm^3
• 极化性: 32.99386 Å^3
• 极化表面积: 79.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.35
• 极化表面积: 79.22 Å^2
• 可自由旋转的化学键: 2