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

• ChemBase编号: 369884
• 分子式: C27H23N5O2
• 平均质量: 449.50382
• 单一同位素质量: 449.185175
• SMILES: n1c(oc(n1)CCC(=O)NCc1cc(n2nccc2)ccc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(NCc1cccc(c1)n1cccn1)CCc1nnc(o1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H23N5O2/c33-25(28-19-20-6-4-9-24(18-20)32-17-5-16-29-32)14-15-26-30-31-27(34-26)23-12-10-22(11-13-23)21-7-2-1-3-8-21/h1-13,16-18H,14-15,19H2,(H,28,33)
• InChIKey: VDUQQJGGCHIGCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-N-{[3-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: 3-[5-(4-biphenylyl)-1,3,4-oxadiazol-2-yl]-N-[3-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.183384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8015766
• LogD (pH = 7.4): 3.801633
• Log P: 3.8016336
• 摩尔折射率: 142.2486 cm^3
• 极化性: 51.94972 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.16
• LOG S: -7.52
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8