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

• ChemBase编号: 515152
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1c(n[nH]c1CNCC1(O)CNCCOC1)c1ccncc1
• Canonical SMILES: OC1(CNCc2[nH]nc(n2)c2ccncc2)CNCCOC1
• InChI: InChI=1S/C14H20N6O2/c21-14(8-16-5-6-22-10-14)9-17-7-12-18-13(20-19-12)11-1-3-15-4-2-11/h1-4,16-17,21H,5-10H2,(H,18,19,20)
• InChIKey: XBDQZUFTRLAZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[({[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• 别名: 6-({[(3-pyridin-4-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: 7.7762275
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -4.808366
• LogD (pH = 7.4): -2.8990712
• Log P: -2.4652317
• 摩尔折射率: 92.3997 cm^3
• 极化性: 32.17043 Å^3
• 极化表面积: 107.98 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: 7
• 质子供体: 4
• Log P: -1.06
• LOG S: 0.52
• 极化表面积: 107.98 Å^2
• 可自由旋转的化学键: 5