N-phenyl-5-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 579912
• 分子式: C16H16N8O2
• 平均质量: 352.35064
• 单一同位素质量: 352.13962179
• SMILES: c1(nn2c(c1)CN(C(=O)Cn1nnnc1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C16H16N8O2/c25-15(10-23-11-17-20-21-23)22-6-7-24-13(9-22)8-14(19-24)16(26)18-12-4-2-1-3-5-12/h1-5,8,11H,6-7,9-10H2,(H,18,26)
• InChIKey: ZJTRVJMBYXSWMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-phenyl-5-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-phenyl-5-(1H-tetrazol-1-ylacetyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.548404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15035158
• LogD (pH = 7.4): -0.15035392
• Log P: -0.15035099
• 摩尔折射率: 117.8208 cm^3
• 极化性: 34.199707 Å^3
• 极化表面积: 110.83 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: 0.16
• LOG S: -3.21
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 4