1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 790548
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC(CN(Cc2nn[nH]c2)CC1)O
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCN(CC(C1)O)Cc1c[nH]nn1
• InChI: InChI=1S/C17H23N5O3/c23-12-14-3-1-13(2-4-14)7-17(25)22-6-5-21(10-16(24)11-22)9-15-8-18-20-19-15/h1-4,8,16,23-24H,5-7,9-12H2,(H,18,19,20)
• InChIKey: KRMPEPCIUDHCBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.818806
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.042664
• LogD (pH = 7.4): -0.5966867
• Log P: -0.5699083
• 摩尔折射率: 93.9445 cm^3
• 极化性: 35.697952 Å^3
• 极化表面积: 105.58 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: 6
• 质子供体: 3
• Log P: -0.89
• LOG S: -2.27
• 极化表面积: 105.58 Å^2
• 可自由旋转的化学键: 5