(1S)-1-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethan-1-amine

• ChemBase编号: 353744
• 分子式: C14H15FN6
• 平均质量: 286.3075032
• 单一同位素质量: 286.13422273
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1[C@H](Cc1c[nH]cn1)N)C
• InChI: InChI=1S/C14H15FN6/c1-9-19-14(13(16)6-11-7-17-8-18-11)21(20-9)12-4-2-10(15)3-5-12/h2-5,7-8,13H,6,16H2,1H3,(H,17,18)/t13-/m0/s1
• InChIKey: PKCPGPAXKYRFPD-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethan-1-amine
• IUPAC传统名: (1S)-1-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-4-yl)ethanamine
• 别名: (1S)-1-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.331789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6355271
• LogD (pH = 7.4): 0.64878815
• Log P: 1.346867
• 摩尔折射率: 77.7249 cm^3
• 极化性: 29.48904 Å^3
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -1.11
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 4