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

• ChemBase编号: 527952
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCc2nc(on2)C2CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCCc1noc(n1)C1CC1
• InChI: InChI=1S/C20H23N5O2/c1-13-11-14(2)25(23-13)12-15-3-5-16(6-4-15)19(26)21-10-9-18-22-20(27-24-18)17-7-8-17/h3-6,11,17H,7-10,12H2,1-2H3,(H,21,26)
• InChIKey: TWQSJCHUKQWZGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.055291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.540153
• LogD (pH = 7.4): 2.5428858
• Log P: 2.5429208
• 摩尔折射率: 114.569 cm^3
• 极化性: 37.973015 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.87
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7