6-[({[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 382027
• 分子式: C13H19N7O2
• 平均质量: 305.33566
• 单一同位素质量: 305.16002288
• SMILES: c1(nc([nH]n1)CNCC1(O)CNCCOC1)c1nccnc1
• Canonical SMILES: OC1(CNCc2[nH]nc(n2)c2cnccn2)CNCCOC1
• InChI: InChI=1S/C13H19N7O2/c21-13(7-15-3-4-22-9-13)8-16-6-11-18-12(20-19-11)10-5-14-1-2-17-10/h1-2,5,15-16,21H,3-4,6-9H2,(H,18,19,20)
• InChIKey: WTEBCEAHCRJFOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[({[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• 别名: 6-({[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 8.212484
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -5.680509
• LogD (pH = 7.4): -3.7438836
• Log P: -3.0466864
• 摩尔折射率: 89.8708 cm^3
• 极化性: 31.315773 Å^3
• 极化表面积: 120.87 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: 8
• 质子供体: 4
• Log P: -1.47
• LOG S: 0.52
• 极化表面积: 120.87 Å^2
• 可自由旋转的化学键: 5