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

• ChemBase编号: 407252
• 分子式: C15H19FN4O2S
• 平均质量: 338.4003632
• 单一同位素质量: 338.12127509
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1nnn(c1)Cc1ccccc1F)CO
• InChI: InChI=1S/C15H19FN4O2S/c1-23-7-6-12(10-21)17-15(22)14-9-20(19-18-14)8-11-4-2-3-5-13(11)16/h2-5,9,12,21H,6-8,10H2,1H3,(H,17,22)/t12-/m0/s1
• InChIKey: PPMLKDKJJMOSET-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.804138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7254728
• LogD (pH = 7.4): 1.725458
• Log P: 1.7254732
• 摩尔折射率: 99.5503 cm^3
• 极化性: 33.09078 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: 1.05
• LOG S: -4.04
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7