N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 433978
• 分子式: C20H17FN6O
• 平均质量: 376.3869832
• 单一同位素质量: 376.14478741
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)c1ccc(n2cnnc2)cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)c1ccc(cc1)n1cnnc1)C
• InChI: InChI=1S/C20H17FN6O/c1-26(11-16-10-22-25-19(16)14-2-6-17(21)7-3-14)20(28)15-4-8-18(9-5-15)27-12-23-24-13-27/h2-10,12-13H,11H2,1H3,(H,22,25)
• InChIKey: TYDITXOFGXUIFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methyl-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.587648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8122984
• LogD (pH = 7.4): 1.8125061
• Log P: 1.8125366
• 摩尔折射率: 116.6245 cm^3
• 极化性: 40.034645 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.17
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5