N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide

• ChemBase编号: 481349
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: n1(ncc(c1)CNC(=O)c1oc(C#CC(O)(C)C)cc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CNC(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C20H18FN3O3/c1-20(2,26)10-9-17-7-8-18(27-17)19(25)22-11-14-12-23-24(13-14)16-5-3-15(21)4-6-16/h3-8,12-13,26H,11H2,1-2H3,(H,22,25)
• InChIKey: PCPXAOXJTRYWKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.436475
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.384418
• LogD (pH = 7.4): 2.3844485
• Log P: 2.3844495
• 摩尔折射率: 96.997 cm^3
• 极化性: 36.96061 Å^3
• 极化表面积: 80.29 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: 2
• Log P: 1.92
• LOG S: -3.52
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6