2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 477811
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(nc(c(c1C)CC(=O)NCc1nc(on1)C1OCCC1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C20H23N5O3/c1-13-16(14(2)25(23-13)15-7-4-3-5-8-15)11-19(26)21-12-18-22-20(28-24-18)17-9-6-10-27-17/h3-5,7-8,17H,6,9-12H2,1-2H3,(H,21,26)
• InChIKey: XSFTZWLJXLUZKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.7194395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9584799
• LogD (pH = 7.4): 1.9593682
• Log P: 1.9593816
• 摩尔折射率: 105.1072 cm^3
• 极化性: 39.71112 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.68
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6