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

• ChemBase编号: 380923
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: c1([nH]nc(c1)CNC(=O)CCc1nnc(o1)CCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(NCc1n[nH]c(c1)c1ccccc1)CCc1nnc(o1)CCc1ccccc1
• InChI: InChI=1S/C23H23N5O2/c29-21(24-16-19-15-20(26-25-19)18-9-5-2-6-10-18)12-14-23-28-27-22(30-23)13-11-17-7-3-1-4-8-17/h1-10,15H,11-14,16H2,(H,24,29)(H,25,26)
• InChIKey: YDBMCOLJQFVMFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.516963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.398626
• LogD (pH = 7.4): 2.3986423
• Log P: 2.3986752
• 摩尔折射率: 115.5916 cm^3
• 极化性: 44.471264 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -6.08
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 9