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

• ChemBase编号: 732905
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c1(C(=O)N(Cc2nc(on2)CC(C)C)CC)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)c1c[nH]nc1c1cccc(c1)F)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H22FN5O2/c1-4-25(11-16-22-17(27-24-16)8-12(2)3)19(26)15-10-21-23-18(15)13-6-5-7-14(20)9-13/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,21,23)
• InChIKey: SZKXOZVLEGYYIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.512781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6717849
• LogD (pH = 7.4): 3.6714795
• Log P: 3.6718116
• 摩尔折射率: 101.303 cm^3
• 极化性: 38.121666 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.81
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7