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

• ChemBase编号: 739752
• 分子式: C16H25N9O
• 平均质量: 359.4294
• 单一同位素质量: 359.21820647
• SMILES: n1(c(nnn1)N)CC(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(Cn1nnnc1N)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C16H25N9O/c17-16-19-21-22-25(16)11-15(26)18-9-12-8-14-10-23(6-7-24(14)20-12)13-4-2-1-3-5-13/h8,13H,1-7,9-11H2,(H,18,26)(H2,17,19,22)
• InChIKey: UPACWELVKKAGAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 120.971 cm^3
• 极化性: 36.291294 Å^3
• 极化表面积: 119.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.103139
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3680353
• LogD (pH = 7.4): -0.65906334
• Log P: -0.17429894

Provided by Chembridge

• 极化表面积: 119.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.31