2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 462346
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CC(C(C1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C16H25N3O3/c1-10-14(12(3)20)11(2)19(17-10)7-13(21)18-8-15(4,5)16(6,22)9-18/h22H,7-9H2,1-6H3
• InChIKey: PMPMKCWIJHYSMA-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-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone
• 别名: 1-{1-[2-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrazol-4-yl}ethanone

理论计算性质

JChem

• Acid pKa: 14.1290455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08209313
• LogD (pH = 7.4): -0.081577286
• Log P: -0.081570625
• 摩尔折射率: 95.062 cm^3
• 极化性: 32.10973 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.34
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3