N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-ethylbenzamide

• ChemBase编号: 561083
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(Cc2nc(on2)C2CCC2)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)n1nc(cc1C)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C21H25N5O2/c1-4-25(13-19-22-20(28-24-19)16-6-5-7-16)21(27)17-8-10-18(11-9-17)26-15(3)12-14(2)23-26/h8-12,16H,4-7,13H2,1-3H3
• InChIKey: ZYAPBXKCDYVWAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-ethylbenzamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-4-(3,5-dimethylpyrazol-1-yl)-N-ethylbenzamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-ethylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2821712
• LogD (pH = 7.4): 3.283469
• Log P: 3.2834857
• 摩尔折射率: 108.9616 cm^3
• 极化性: 40.55169 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 3.02
• LOG S: -5.44
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5