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

• ChemBase编号: 650340
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: n1(nnc(c1)C(=O)N[C@@H](CCSC)CO)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CSCC[C@H](NC(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)CO
• InChI: InChI=1S/C21H24N4O2S/c1-28-13-12-18(15-26)22-21(27)19-14-25(24-23-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14,18,20,26H,12-13,15H2,1H3,(H,22,27)/t18-/m0/s1
• InChIKey: HRSAGZFOFHLUSJ-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.787976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.367011
• LogD (pH = 7.4): 3.3669956
• Log P: 3.3670113
• 摩尔折射率: 123.6167 cm^3
• 极化性: 42.931297 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -5.55
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 8