N-(2-ethyl-1,3-dihydroxypropan-2-yl)-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 482819
• 分子式: C16H20FN3O4
• 平均质量: 337.3461032
• 单一同位素质量: 337.14378436
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NC(CO)(CO)CC
• Canonical SMILES: CCC(NC(=O)c1n[nH]c(c1)COc1ccccc1F)(CO)CO
• InChI: InChI=1S/C16H20FN3O4/c1-2-16(9-21,10-22)18-15(23)13-7-11(19-20-13)8-24-14-6-4-3-5-12(14)17/h3-7,21-22H,2,8-10H2,1H3,(H,18,23)(H,19,20)
• InChIKey: QRAZNLWULUFIDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.10134
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.84965616
• LogD (pH = 7.4): 0.8414208
• Log P: 0.8497635
• 摩尔折射率: 85.9352 cm^3
• 极化性: 32.326218 Å^3
• 极化表面积: 107.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.34
• LOG S: -3.26
• 极化表面积: 107.47 Å^2
• 可自由旋转的化学键: 8