methyl (2S)-2-{[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]amino}-3-phenylpropanoate

• ChemBase编号: 756249
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c1(nc(c2cc(F)ccc2)cnn1)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)Nc1nncc(n1)c1cccc(c1)F
• InChI: InChI=1S/C19H17FN4O2/c1-26-18(25)16(10-13-6-3-2-4-7-13)22-19-23-17(12-21-24-19)14-8-5-9-15(20)11-14/h2-9,11-12,16H,10H2,1H3,(H,22,23,24)/t16-/m0/s1
• InChIKey: JMYBRZDLUDKQGR-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]amino}-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-{[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]amino}-3-phenylpropanoate
• 别名: methyl N-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]-L-phenylalaninate

理论计算性质

JChem

• Acid pKa: 13.621329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2462752
• LogD (pH = 7.4): 3.246275
• Log P: 3.2462752
• 摩尔折射率: 97.6726 cm^3
• 极化性: 37.123604 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.24
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6