2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 790616
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(c(c1C)CC(=O)N1[C@H](c2nc(no2)C)CCC1)C)c1ccccc1
• Canonical SMILES: Cc1noc(n1)[C@@H]1CCCN1C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-13-17(14(2)25(22-13)16-8-5-4-6-9-16)12-19(26)24-11-7-10-18(24)20-21-15(3)23-27-20/h4-6,8-9,18H,7,10-12H2,1-3H3/t18-/m0/s1
• InChIKey: RYMSOGGEXHJIFD-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 5-{(2S)-1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-2-pyrrolidinyl}-3-methyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4236367
• LogD (pH = 7.4): 2.424527
• Log P: 2.4245381
• 摩尔折射率: 103.5505 cm^3
• 极化性: 38.92555 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.46
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4