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

• ChemBase编号: 840067
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCCOc1ccccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCCOc1ccccc1
• InChI: InChI=1S/C19H18FN3O3/c20-14-5-4-8-17(11-14)26-13-15-12-18(23-22-15)19(24)21-9-10-25-16-6-2-1-3-7-16/h1-8,11-12H,9-10,13H2,(H,21,24)(H,22,23)
• InChIKey: XYYOBIPOCRXCGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.111992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0110462
• LogD (pH = 7.4): 3.0030084
• Log P: 3.011151
• 摩尔折射率: 95.0704 cm^3
• 极化性: 35.73925 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.52
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8