3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 850742
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c12C(N(C(=O)CCc3nn4c(c3)CNCC4)CCc1[nH]cn2)c1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccnc1)nc[nH]2)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H23N7O/c28-18(4-3-15-10-16-12-22-7-9-27(16)25-15)26-8-5-17-19(24-13-23-17)20(26)14-2-1-6-21-11-14/h1-2,6,10-11,13,20,22H,3-5,7-9,12H2,(H,23,24)
• InChIKey: SZTHMKLAGRUJAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[4-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: 4-(3-pyridinyl)-5-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.332046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1724281
• LogD (pH = 7.4): -1.0087402
• Log P: -0.5580066
• 摩尔折射率: 115.762 cm^3
• 极化性: 40.007313 Å^3
• 极化表面积: 91.73 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: 2
• Log P: -1.49
• LOG S: -0.69
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4