1-(6-hydroxy-1,4-diazepan-1-yl)-2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one

• ChemBase编号: 623723
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: n1c(n[nH]c1CC(=O)N1CC(O)CNCC1)c1ccncc1
• Canonical SMILES: OC1CNCCN(C1)C(=O)Cc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C14H18N6O2/c21-11-8-16-5-6-20(9-11)13(22)7-12-17-14(19-18-12)10-1-3-15-4-2-10/h1-4,11,16,21H,5-9H2,(H,17,18,19)
• InChIKey: DHRBQEVPLSUENT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-diazepan-1-yl)-2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-diazepan-1-yl)-2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethanone
• 别名: 1-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetyl]-1,4-diazepan-6-ol

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: -1.11
• LOG S: -1.77
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6

JChem

• LogD (pH = 5.5): -3.1937177
• LogD (pH = 7.4): -1.5177418
• Log P: -1.2864673
• 摩尔折射率: 91.292 cm^3
• 极化性: 31.175077 Å^3
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.357586
• 质子受体: 6
• 质子供体: 3