2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 576018
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C15H23N3O4/c1-10-15(12(3)20)11(2)18(16-10)7-14(21)17-4-5-22-9-13(6-17)8-19/h13,19H,4-9H2,1-3H3
• InChIKey: ZJFKUMLKMLCFKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 1-(1-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.037356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4472615
• LogD (pH = 7.4): -1.4467455
• Log P: -1.446739
• 摩尔折射率: 92.7298 cm^3
• 极化性: 31.007517 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.58
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4