methyl 2-({1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)-4-(methylsulfanyl)butanoate

• ChemBase编号: 534327
• 分子式: C16H19FN4O3S
• 平均质量: 366.4104632
• 单一同位素质量: 366.11618971
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NC(C(=O)OC)CCSC
• Canonical SMILES: COC(=O)C(NC(=O)c1nnn(c1)Cc1ccc(cc1)F)CCSC
• InChI: InChI=1S/C16H19FN4O3S/c1-24-16(23)13(7-8-25-2)18-15(22)14-10-21(20-19-14)9-11-3-5-12(17)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,18,22)
• InChIKey: FANAPDJPNIDJTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-({1-[(4-fluorophenyl)methyl]-1,2,3-triazol-4-yl}formamido)-4-(methylsulfanyl)butanoate
• 别名: methyl N-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}methioninate

理论计算性质

JChem

• Acid pKa: 11.770306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1916413
• LogD (pH = 7.4): 2.1916254
• Log P: 2.1916418
• 摩尔折射率: 104.1868 cm^3
• 极化性: 35.11778 Å^3
• 极化表面积: 86.11 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: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -5.2
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 7