1-[(4-fluorophenyl)methyl]-N-[(2-phenylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 649417
• 分子式: C23H19FN4O
• 平均质量: 386.4215632
• 单一同位素质量: 386.15428947
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCc1c(c2ccccc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCc1ccccc1c1ccccc1
• InChI: InChI=1S/C23H19FN4O/c24-20-12-10-17(11-13-20)15-28-16-22(26-27-28)23(29)25-14-19-8-4-5-9-21(19)18-6-2-1-3-7-18/h1-13,16H,14-15H2,(H,25,29)
• InChIKey: BZNXEFNUPHVRKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-[(2-phenylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-[(2-phenylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2-biphenylylmethyl)-1-(4-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.672029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7192698
• LogD (pH = 7.4): 4.7192497
• Log P: 4.71927
• 摩尔折射率: 121.4993 cm^3
• 极化性: 42.481342 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 4.19
• LOG S: -6.19
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6