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

• ChemBase编号: 386600
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)CCc1nc(no1)c1c(C)cccc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H27N5O2/c1-5-17-15(3)24-26(16(17)4)13-12-22-19(27)10-11-20-23-21(25-28-20)18-9-7-6-8-14(18)2/h6-9H,5,10-13H2,1-4H3,(H,22,27)
• InChIKey: FHHTYIYWEQYOQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.392697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5079167
• LogD (pH = 7.4): 3.5104177
• Log P: 3.5104496
• 摩尔折射率: 131.5551 cm^3
• 极化性: 41.42691 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.9
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8