1-ethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 532150
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1nnc(o1)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1nnc(o1)C)CC(C)C
• InChI: InChI=1S/C14H21N5O2/c1-5-19-12(7-11(18-19)6-9(2)3)14(20)15-8-13-17-16-10(4)21-13/h7,9H,5-6,8H2,1-4H3,(H,15,20)
• InChIKey: RMSQWEZEBJMJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.003954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21778786
• LogD (pH = 7.4): 0.217868
• Log P: 0.21786912
• 摩尔折射率: 91.2365 cm^3
• 极化性: 29.240448 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.92
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6