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

• ChemBase编号: 516741
• 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)NCCc1nc(on1)C1CC1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCc1noc(n1)C1CC1
• InChI: InChI=1S/C20H23N5O2/c1-13-17(14(2)25(23-13)16-6-4-3-5-7-16)12-19(26)21-11-10-18-22-20(27-24-18)15-8-9-15/h3-7,15H,8-12H2,1-2H3,(H,21,26)
• InChIKey: DOXIOAYMPUODBI-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]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.095032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.544242
• LogD (pH = 7.4): 2.5451322
• Log P: 2.5451436
• 摩尔折射率: 103.4661 cm^3
• 极化性: 38.926434 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: 1.19
• LOG S: -2.88
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7