3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 473864
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2cc(N3C(=O)OCC3)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Nc1cccc(c1)N1CCOC1=O
• InChI: InChI=1S/C19H23N5O3/c1-13-10-14(2)24(21-13)17-6-7-22(12-17)18(25)20-15-4-3-5-16(11-15)23-8-9-27-19(23)26/h3-5,10-11,17H,6-9,12H2,1-2H3,(H,20,25)
• InChIKey: KAXIUFYPEXMVJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.104671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.380251
• LogD (pH = 7.4): 1.3829839
• Log P: 1.3830197
• 摩尔折射率: 112.3248 cm^3
• 极化性: 37.791874 Å^3
• 极化表面积: 79.7 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: 1.87
• LOG S: -3.49
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3