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

• ChemBase编号: 320316
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n1(nnnc1C)c1ccc(CC(=O)NCc2nn3c(c2)CNCC3)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1nnnc1C)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H20N8O/c1-12-20-22-23-25(12)15-4-2-13(3-5-15)8-17(26)19-10-14-9-16-11-18-6-7-24(16)21-14/h2-5,9,18H,6-8,10-11H2,1H3,(H,19,26)
• InChIKey: WIIBAYVWWZNKJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790676
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3660913
• LogD (pH = 7.4): -0.6977635
• Log P: -0.2711533
• 摩尔折射率: 109.6104 cm^3
• 极化性: 36.80497 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: -1.36
• LOG S: -1.92
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5