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

• ChemBase编号: 728292
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1c(noc1CC(C)C)CN(C(=O)CCc1c([nH]nc1C)C)CC
• Canonical SMILES: CCN(C(=O)CCc1c(C)n[nH]c1C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H27N5O2/c1-6-22(10-15-18-16(24-21-15)9-11(2)3)17(23)8-7-14-12(4)19-20-13(14)5/h11H,6-10H2,1-5H3,(H,19,20)
• InChIKey: NMKJODGRSORZHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3313262
• LogD (pH = 7.4): 2.3347101
• Log P: 2.3347533
• 摩尔折射率: 94.716 cm^3
• 极化性: 34.93798 Å^3
• 极化表面积: 87.91 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: 0.98
• LOG S: -2.46
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8