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

• ChemBase编号: 658988
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c3ncn[nH]3)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccccc1c1ncn[nH]1
• InChI: InChI=1S/C17H16N6O3/c1-26-17(25)14-8-11-9-22(6-7-23(11)21-14)16(24)13-5-3-2-4-12(13)15-18-10-19-20-15/h2-5,8,10H,6-7,9H2,1H3,(H,18,19,20)
• InChIKey: CIAPOYWDIJRARX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.120578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0027238
• LogD (pH = 7.4): 0.93017054
• Log P: 1.0038095
• 摩尔折射率: 115.9707 cm^3
• 极化性: 35.04706 Å^3
• 极化表面积: 106.0 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: 1
• Log P: 1.25
• LOG S: -2.84
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 4