N-ethyl-5-(2-fluorophenoxymethyl)-N-(2-hydroxyethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 696386
• 分子式: C15H18FN3O3
• 平均质量: 307.3201232
• 单一同位素质量: 307.13321967
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1n[nH]c(c1)COc1ccccc1F)CC
• InChI: InChI=1S/C15H18FN3O3/c1-2-19(7-8-20)15(21)13-9-11(17-18-13)10-22-14-6-4-3-5-12(14)16/h3-6,9,20H,2,7-8,10H2,1H3,(H,17,18)
• InChIKey: GRZVFIUSZLVLOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.081951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2574711
• LogD (pH = 7.4): 1.2566031
• Log P: 1.2574834
• 摩尔折射率: 80.4558 cm^3
• 极化性: 29.826246 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.59
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7