1-ethyl-N,5-dimethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 771588
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(nn(c(c1)C)CC)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CCn1nc(cc1C)C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C14H21N5O2/c1-6-19-10(4)7-11(16-19)14(20)18(5)8-12-15-13(9(2)3)21-17-12/h7,9H,6,8H2,1-5H3
• InChIKey: RJHMZMKXUOQZIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N,5-dimethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,5-dimethylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8684864
• LogD (pH = 7.4): 1.86849
• Log P: 1.86849
• 摩尔折射率: 91.741 cm^3
• 极化性: 29.24396 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.42
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5