(1S)-2-(1H-imidazol-4-yl)-1-{1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}ethan-1-amine

• ChemBase编号: 461866
• 分子式: C14H13F3N6
• 平均质量: 322.2884296
• 单一同位素质量: 322.11537911
• SMILES: c1(n(ncn1)c1ccc(C(F)(F)F)cc1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: N[C@H](c1ncnn1c1ccc(cc1)C(F)(F)F)Cc1c[nH]cn1
• InChI: InChI=1S/C14H13F3N6/c15-14(16,17)9-1-3-11(4-2-9)23-13(21-8-22-23)12(18)5-10-6-19-7-20-10/h1-4,6-8,12H,5,18H2,(H,19,20)/t12-/m0/s1
• InChIKey: QLNDYMOLGYBKHY-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-2-(1H-imidazol-4-yl)-1-{1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}ethan-1-amine
• IUPAC传统名: (1S)-2-(1H-imidazol-4-yl)-1-{2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}ethanamine
• 别名: ((1S)-2-(1H-imidazol-4-yl)-1-{1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}ethyl)amine

理论计算性质

JChem

• Acid pKa: 14.331792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2751764
• LogD (pH = 7.4): 0.8955443
• Log P: 1.585772
• 摩尔折射率: 78.8578 cm^3
• 极化性: 29.150398 Å^3
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -1.6
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 5