1-{4-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-(methylamino)ethan-1-one

• ChemBase编号: 700604
• 分子式: C13H24N6O2
• 平均质量: 296.36866
• 单一同位素质量: 296.19607404
• SMILES: c1(nc(nn1C)C)CN1CC(CN(C(=O)CNC)CC1)O
• Canonical SMILES: CNCC(=O)N1CCN(CC(C1)O)Cc1nc(nn1C)C
• InChI: InChI=1S/C13H24N6O2/c1-10-15-12(17(3)16-10)9-18-4-5-19(8-11(20)7-18)13(21)6-14-2/h11,14,20H,4-9H2,1-3H3
• InChIKey: SKODSULZZDCKRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-{4-[(dimethyl-1,2,4-triazol-3-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-(methylamino)ethanone
• 别名: 1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(N-methylglycyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496422
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.0582204
• LogD (pH = 7.4): -3.1560955
• Log P: -1.7248852
• 摩尔折射率: 91.0477 cm^3
• 极化性: 30.550545 Å^3
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.57
• LOG S: -1.33
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 4