3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}propanamide

• ChemBase编号: 410672
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c12n(cnn2)cccc1NC(=O)CCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(Nc1cccn2c1nnc2)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H17N7O/c23-14(18-13-2-1-6-21-10-17-19-15(13)21)4-3-11-8-12-9-16-5-7-22(12)20-11/h1-2,6,8,10,16H,3-5,7,9H2,(H,18,23)
• InChIKey: HYCDSJDLYAHENX-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}-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}propanamide
• 别名: 3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-N-[1,2,4]triazolo[4,3-a]pyridin-8-ylpropanamide

理论计算性质

JChem

• Acid pKa: 11.462312
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1882136
• LogD (pH = 7.4): -1.5142312
• Log P: -1.0756824
• 摩尔折射率: 99.9746 cm^3
• 极化性: 31.80287 Å^3
• 极化表面积: 89.14 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: -1.17
• LOG S: -1.78
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 4