1-[(4-chlorophenyl)methyl]-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 781347
• 分子式: C15H19ClN4O2S
• 平均质量: 354.85496
• 单一同位素质量: 354.09172455
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1nnn(c1)Cc1ccc(cc1)Cl)CO
• InChI: InChI=1S/C15H19ClN4O2S/c1-23-7-6-13(10-21)17-15(22)14-9-20(19-18-14)8-11-2-4-12(16)5-3-11/h2-5,9,13,21H,6-8,10H2,1H3,(H,17,22)/t13-/m0/s1
• InChIKey: FDTSSEHMQQPMMB-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.804311
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1868155
• LogD (pH = 7.4): 2.1868007
• Log P: 2.186816
• 摩尔折射率: 104.1387 cm^3
• 极化性: 35.270344 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -4.63
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7