7-fluoro-N,3-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 853633
• 分子式: C21H18FN3O2
• 平均质量: 363.3849232
• 单一同位素质量: 363.13830505
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)N(Cc1c(n[nH]c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1oc2c(c1C)cccc2F)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H18FN3O2/c1-13-16-9-6-10-17(22)20(16)27-19(13)21(26)25(2)12-15-11-23-24-18(15)14-7-4-3-5-8-14/h3-11H,12H2,1-2H3,(H,23,24)
• InChIKey: JGITTWCWMSLEBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,3-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-N,3-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-N,3-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.470761
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.068105
• LogD (pH = 7.4): 4.0682173
• Log P: 4.0682187
• 摩尔折射率: 101.9702 cm^3
• 极化性: 39.995674 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.25
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4