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

• ChemBase编号: 760539
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccc(n2ncnc2)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C17H18N6O2/c1-25-17(24)16-8-15-10-21(6-7-22(15)20-16)9-13-2-4-14(5-3-13)23-12-18-11-19-23/h2-5,8,11-12H,6-7,9-10H2,1H3
• InChIKey: DDRREZIHHTXJKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[4-(1H-1,2,4-triazol-1-yl)benzyl]-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): -0.107976235
• LogD (pH = 7.4): 1.2577751
• Log P: 1.4040781
• 摩尔折射率: 105.2143 cm^3
• 极化性: 35.445953 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.31
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5