N-[2-(1H-imidazol-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase编号: 546187
• 分子式: C15H13F3N6
• 平均质量: 334.2991296
• 单一同位素质量: 334.11537911
• SMILES: C(c1cc(c2nc(nnc2)NCCn2cncc2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)c1cnnc(n1)NCCn1cncc1)(F)F
• InChI: InChI=1S/C15H13F3N6/c16-15(17,18)12-3-1-2-11(8-12)13-9-21-23-14(22-13)20-5-7-24-6-4-19-10-24/h1-4,6,8-10H,5,7H2,(H,20,22,23)
• InChIKey: DLRFAGVHQABIOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.391647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5075436
• LogD (pH = 7.4): 1.9719926
• Log P: 2.0393808
• 摩尔折射率: 85.4038 cm^3
• 极化性: 30.809706 Å^3

Provided by Chembridge

• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.71