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

• ChemBase编号: 821822
• 分子式: C13H14FN3O3
• 平均质量: 279.2669632
• 单一同位素质量: 279.10191954
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C13H14FN3O3/c14-9-2-1-3-11(6-9)20-8-10-7-12(17-16-10)13(19)15-4-5-18/h1-3,6-7,18H,4-5,8H2,(H,15,19)(H,16,17)
• InChIKey: CZFNGESCJBQTHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.112018
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6768946
• LogD (pH = 7.4): 0.66885734
• Log P: 0.6769994
• 摩尔折射率: 70.8105 cm^3
• 极化性: 26.178823 Å^3
• 极化表面积: 87.24 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: 4
• 质子供体: 3
• Log P: -0.39
• LOG S: -2.21
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6