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

• ChemBase编号: 569280
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)CCc1oc(nn1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)CCc1nnc(o1)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C25H27N5O2/c1-4-30-18(3)22(17(2)29-30)16-26-23(31)14-15-24-27-28-25(32-24)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-13H,4,14-16H2,1-3H3,(H,26,31)
• InChIKey: JVMYFXOAIABFES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.20096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8294694
• LogD (pH = 7.4): 2.8313901
• Log P: 2.8314147
• 摩尔折射率: 147.2801 cm^3
• 极化性: 48.771873 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: 2.19
• LOG S: -7.09
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7