1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 380415
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C15H24N4O3/c1-10-11(2)16-19(12(10)3)9-15(22)18-6-5-17(13(4)20)7-14(21)8-18/h14,21H,5-9H2,1-4H3
• InChIKey: KMDNDZFSFUMTGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.478256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1947174
• LogD (pH = 7.4): -1.1924978
• Log P: -1.1924695
• 摩尔折射率: 93.7278 cm^3
• 极化性: 31.369287 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.58
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2