methyl 5-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 654886
• 分子式: C16H15N7O3
• 平均质量: 353.3354
• 单一同位素质量: 353.12363738
• SMILES: c1(nn2c(c1)CN(C(=O)c1nc(n3cnnc3)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C16H15N7O3/c1-26-16(25)13-7-11-8-21(5-6-23(11)20-13)15(24)12-3-2-4-14(19-12)22-9-17-18-10-22/h2-4,7,9-10H,5-6,8H2,1H3
• InChIKey: PJLKDQGVCDEYRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[6-(4H-1,2,4-triazol-4-yl)pyridin-2-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.07337878
• LogD (pH = 7.4): -0.07327814
• Log P: -0.073276855
• 摩尔折射率: 113.9568 cm^3
• 极化性: 33.572723 Å^3
• 极化表面积: 108.03 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: 7
• 质子供体: 0
• Log P: -1.04
• LOG S: -2.2
• 极化表面积: 108.03 Å^2
• 可自由旋转的化学键: 4