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

• ChemBase编号: 750726
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(nc(c(c1C)CC(=O)N1CC(C(C1)(O)C)(C)C)C)c1ccccc1
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-14-17(15(2)23(21-14)16-9-7-6-8-10-16)11-18(24)22-12-19(3,4)20(5,25)13-22/h6-10,25H,11-13H2,1-5H3
• InChIKey: ZDAWOHCCVCVQBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone
• 别名: 1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-3,4,4-trimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.158046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1776032
• LogD (pH = 7.4): 2.1784937
• Log P: 2.1785052
• 摩尔折射率: 99.3405 cm^3
• 极化性: 38.600307 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.0
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3