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

• ChemBase编号: 525667
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1nc(oc1CCC(=O)NCCc1cn(nc1)C)CCCCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCCCc1ccccc1)NCCc1cnn(c1)C
• InChI: InChI=1S/C21H27N5O2/c1-26-16-18(15-23-26)13-14-22-19(27)11-12-21-25-24-20(28-21)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,15-16H,5-6,9-14H2,1H3,(H,22,27)
• InChIKey: MXHHPYZHMMSFJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.908628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0513494
• LogD (pH = 7.4): 2.05145
• Log P: 2.0514514
• 摩尔折射率: 120.2731 cm^3
• 极化性: 40.82813 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -5.87
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 11