1-[(4-methoxyphenyl)methyl]-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 416312
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NCc1cc(SC)ccc1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)NCc1cccc(c1)SC
• InChI: InChI=1S/C19H20N4O2S/c1-25-16-8-6-14(7-9-16)12-23-13-18(21-22-23)19(24)20-11-15-4-3-5-17(10-15)26-2/h3-10,13H,11-12H2,1-2H3,(H,20,24)
• InChIKey: DSGCGBUQMOEQEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-N-{[3-(methylsulfanyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-methoxybenzyl)-N-[3-(methylthio)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.684965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3998885
• LogD (pH = 7.4): 3.399869
• Log P: 3.3998888
• 摩尔折射率: 115.3688 cm^3
• 极化性: 39.292286 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.18
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5