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

• ChemBase编号: 332426
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(=O)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C20H18FN3O3/c1-20(2,26)10-9-16-7-8-17(27-16)19(25)22-11-14-12-23-24-18(14)13-3-5-15(21)6-4-13/h3-8,12,26H,11H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: YRSWBFAEVCIVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• 别名: N-{[3-(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: 13.396018
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6357687
• LogD (pH = 7.4): 2.6358886
• Log P: 2.6358905
• 摩尔折射率: 97.0869 cm^3
• 极化性: 37.617065 Å^3
• 极化表面积: 91.15 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: 1.61
• LOG S: -3.25
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 6