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

• ChemBase编号: 367482
• 分子式: C17H18FN5O3
• 平均质量: 359.3549232
• 单一同位素质量: 359.13936768
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccccc1F)Cc1noc(n1)C
• InChI: InChI=1S/C17H18FN5O3/c1-3-23(9-16-19-11(2)26-22-16)17(24)14-8-12(20-21-14)10-25-15-7-5-4-6-13(15)18/h4-8H,3,9-10H2,1-2H3,(H,20,21)
• InChIKey: LVJOUGLJHMMUPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.075101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0430894
• LogD (pH = 7.4): 2.0422108
• Log P: 2.0431018
• 摩尔折射率: 93.3436 cm^3
• 极化性: 33.892765 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.24
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7