N-(3-hydroxy-3-phenylpropyl)-1-[(4-methoxyphenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 642874
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C21H24N4O3/c1-24(13-12-20(26)17-6-4-3-5-7-17)21(27)19-15-25(23-22-19)14-16-8-10-18(28-2)11-9-16/h3-11,15,20,26H,12-14H2,1-2H3
• InChIKey: OHSVGVVXXVDJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-1-[(4-methoxyphenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-1-[(4-methoxyphenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-1-(4-methoxybenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4249725
• LogD (pH = 7.4): 2.4249725
• Log P: 2.4249725
• 摩尔折射率: 118.3345 cm^3
• 极化性: 40.555798 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.74
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7