methyl 5-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 320683
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C17H16N6O3/c1-26-17(25)14-9-13-11-21(7-8-22(13)19-14)16(24)15-10-18-20-23(15)12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3
• InChIKey: WBBCQUZIKHDRJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(3-phenyl-1,2,3-triazole-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.98631823
• LogD (pH = 7.4): 0.98631865
• Log P: 0.98631865
• 摩尔折射率: 104.6038 cm^3
• 极化性: 35.055374 Å^3
• 极化表面积: 95.14 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: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.05
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 4