N-ethyl-5-(2-fluorophenoxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 606690
• 分子式: C17H20FN3O4
• 平均质量: 349.3568032
• 单一同位素质量: 349.14378436
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)CC)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccccc1F)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C17H20FN3O4/c1-2-21(14-9-24-10-15(14)22)17(23)13-7-11(19-20-13)8-25-16-6-4-3-5-12(16)18/h3-7,14-15,22H,2,8-10H2,1H3,(H,19,20)/t14-,15-/m0/s1
• InChIKey: UIZDYGLQXDGEIF-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.074623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1585046
• LogD (pH = 7.4): 1.1576219
• Log P: 1.1585171
• 摩尔折射率: 88.8707 cm^3
• 极化性: 33.51056 Å^3
• 极化表面积: 87.68 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: 2
• Log P: -0.47
• LOG S: -2.66
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6