1-(4-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 656153
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(ncc(c1)CN1CC(CN(C(=O)C)CC1)O)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1ncc(c1)CN1CCN(CC(C1)O)C(=O)C
• InChI: InChI=1S/C21H30N4O2/c1-3-4-5-18-6-8-20(9-7-18)25-14-19(12-22-25)13-23-10-11-24(17(2)26)16-21(27)15-23/h6-9,12,14,21,27H,3-5,10-11,13,15-16H2,1-2H3
• InChIKey: DZZLWQTXBZYTBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[1-(4-butylphenyl)pyrazol-4-yl]methyl}-6-hydroxy-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.49667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81141704
• LogD (pH = 7.4): 2.154282
• Log P: 2.2912674
• 摩尔折射率: 108.0904 cm^3
• 极化性: 42.04789 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.05
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6