2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-2-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase编号: 585665
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n1(nnnc1C)C(C(=O)NCc1nn2c(c1)CNCC2)c1ccccc1
• Canonical SMILES: O=C(C(n1nnnc1C)c1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H20N8O/c1-12-20-22-23-25(12)16(13-5-3-2-4-6-13)17(26)19-10-14-9-15-11-18-7-8-24(15)21-14/h2-6,9,16,18H,7-8,10-11H2,1H3,(H,19,26)
• InChIKey: FIWGULQYGYYTDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-2-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(5-methyl-1,2,3,4-tetrazol-1-yl)-2-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• 别名: 2-(5-methyl-1H-tetrazol-1-yl)-2-phenyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.873032
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2473838
• LogD (pH = 7.4): -0.57905805
• Log P: -0.15244733
• 摩尔折射率: 119.287 cm^3
• 极化性: 36.148373 Å^3
• 极化表面积: 102.55 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: 2
• Log P: -1.19
• LOG S: -2.06
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5