N-[(3,5-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 770250
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2nnn(c2)Cc2ccc(cc2)F)cc(c1)OC
• InChI: InChI=1S/C19H19FN4O3/c1-26-16-7-14(8-17(9-16)27-2)10-21-19(25)18-12-24(23-22-18)11-13-3-5-15(20)6-4-13/h3-9,12H,10-11H2,1-2H3,(H,21,25)
• InChIKey: DWZJQMJXLURMTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3,5-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(3,5-dimethoxybenzyl)-1-(4-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.661975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.756702
• LogD (pH = 7.4): 2.7566812
• Log P: 2.7567024
• 摩尔折射率: 109.2895 cm^3
• 极化性: 36.648796 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.83
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5