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

• ChemBase编号: 635478
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: n1c(onc1CCNC(=O)c1ccc(Cn2nc(cc2C)C)cc1)C1OCCC1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C21H25N5O3/c1-14-12-15(2)26(24-14)13-16-5-7-17(8-6-16)20(27)22-10-9-19-23-21(29-25-19)18-4-3-11-28-18/h5-8,12,18H,3-4,9-11,13H2,1-2H3,(H,22,27)
• InChIKey: YHFOALQZSYASSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.055291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1451712
• LogD (pH = 7.4): 2.1479042
• Log P: 2.147939
• 摩尔折射率: 120.9095 cm^3
• 极化性: 40.60127 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.83
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7