(2S)-2-amino-4-{1-[(4-fluorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}butanoic acid

• ChemBase编号: 593554
• 分子式: C14H17FN4O2
• 平均质量: 292.3087832
• 单一同位素质量: 292.13355402
• SMILES: n1(nc(nc1CC[C@@H](C(=O)O)N)C)Cc1ccc(F)cc1
• Canonical SMILES: OC(=O)[C@H](CCc1nc(nn1Cc1ccc(cc1)F)C)N
• InChI: InChI=1S/C14H17FN4O2/c1-9-17-13(7-6-12(16)14(20)21)19(18-9)8-10-2-4-11(15)5-3-10/h2-5,12H,6-8,16H2,1H3,(H,20,21)/t12-/m0/s1
• InChIKey: AVNBOXUBLXESRM-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-{1-[(4-fluorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}butanoic acid
• IUPAC传统名: (2S)-2-amino-4-{2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl}butanoic acid
• 别名: (2S)-2-amino-4-[1-(4-fluorobenzyl)-3-methyl-1H-1,2,4-triazol-5-yl]butanoic acid

理论计算性质

Provided by Chembridge

• Log P: 1.1
• LOG S: -4.34
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 86.6736 cm^3
• 极化性: 28.510412 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 1.1845961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.98084897
• LogD (pH = 7.4): -0.98366606
• Log P: -0.98079306