N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 393899
• 分子式: C23H23FN6O
• 平均质量: 418.4667232
• 单一同位素质量: 418.19173761
• SMILES: n1(nc(c(c1C)CNC(=O)c1nnn(c1)Cc1c(C)cccc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC(=O)c1nnn(c1)Cc1ccccc1C)C
• InChI: InChI=1S/C23H23FN6O/c1-15-6-4-5-7-18(15)13-29-14-22(26-28-29)23(31)25-12-21-16(2)27-30(17(21)3)20-10-8-19(24)9-11-20/h4-11,14H,12-13H2,1-3H3,(H,25,31)
• InChIKey: HQZVOTYDYMYQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-(2-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.597856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0013885
• LogD (pH = 7.4): 4.0021815
• Log P: 4.0022163
• 摩尔折射率: 129.5072 cm^3
• 极化性: 43.915764 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 3.74
• LOG S: -6.94
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6