2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]acetamide

• ChemBase编号: 701348
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(nc(c(c1C)CC(=O)N([C@@H]1[C@@H](O)COC1)CC)C)c1ccccc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-4-21(17-11-25-12-18(17)23)19(24)10-16-13(2)20-22(14(16)3)15-8-6-5-7-9-15/h5-9,17-18,23H,4,10-12H2,1-3H3/t17-,18-/m0/s1
• InChIKey: CQUCQBFYBFQYES-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.726431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2349914
• LogD (pH = 7.4): 1.2358817
• Log P: 1.2358932
• 摩尔折射率: 96.5399 cm^3
• 极化性: 37.451107 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.56
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5