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

• ChemBase编号: 665447
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(C(=O)N(Cc2nc(no2)CC)CC)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CCN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1onc(n1)CC
• InChI: InChI=1S/C17H25N5O2/c1-3-14-19-15(24-21-14)11-22(4-2)17(23)13-10-18-20-16(13)12-8-6-5-7-9-12/h10,12H,3-9,11H2,1-2H3,(H,18,20)
• InChIKey: JIMLDEMCHVQVDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.155133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9291356
• LogD (pH = 7.4): 2.9291692
• Log P: 2.9292462
• 摩尔折射率: 92.9665 cm^3
• 极化性: 34.09326 Å^3
• 极化表面积: 87.91 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: 2.6
• LOG S: -3.84
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6