(2R,3S)-3-amino-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)(4,4,4-2H3)butan-2-ol; methane

• ChemBase编号: 160115
• 分子式: C13H18F2N4O
• 平均质量: 284.3050264
• 单一同位素质量: 284.14486766
• SMILES: N[C@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C.C
• Canonical SMILES: Fc1ccc(c(c1)F)[C@]([C@@H](N)C)(Cn1cncn1)O.C
• InChI: InChI=1S/C12H14F2N4O.CH4/c1-8(15)12(19,5-18-7-16-6-17-18)10-3-2-9(13)4-11(10)14;/h2-4,6-8,19H,5,15H2,1H3;1H4/t8-,12+;/m0./s1
• InChIKey: JECGPITVNBQOAA-JIHQIIETSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-3-amino-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)(4,4,4-^2H₃)butan-2-ol; methane
• IUPAC传统名: (2R,3S)-3-amino-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)(4,4,4-^2H₃)butan-2-ol; methane
• 别名: [R-(R*,R*)]-α-(1-Aminoethyl)-α-(2,4-difluorophenyl)-1H-1,2,4-triazole-1-ethanol-d3 Dihydrochloride; (αR)-α-[(1R)-1-Aminoethyl]-α-(2,4-difluorophenyl)-1H-1,2,4-triazole-1-ethanol-d3 Dihydrochloride

登记号

• PubChem SID: 162254250
• PubChem CID: 71313238

理论计算性质

• Acid pKa: 12.719919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3206933
• LogD (pH = 7.4): -1.1968436
• Log P: 0.6374882
• 摩尔折射率: 77.4016 cm^3
• 极化性: 24.734468 Å^3
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethylformamide

详细说明

Toronto Research Chemicals - A608932

Intermediate in the preparation of labelled Albaconazole.

参考文献

• Bartroli, J., et al.: J. Med. Chem., 41, 1869 (1998)
• Ichikawa, T., et al.: Chem. Pharm. Bull., 49, 1110 (1998)