methyl(3-{4-[4-(trifluoromethoxy)phenyl]-1H-1,2,3-triazol-1-yl}propyl)amine

• ChemBase编号: 716502
• 分子式: C13H15F3N4O
• 平均质量: 300.2796096
• 单一同位素质量: 300.11979578
• SMILES: n1nn(cc1c1ccc(OC(F)(F)F)cc1)CCCNC
• Canonical SMILES: CNCCCn1nnc(c1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H15F3N4O/c1-17-7-2-8-20-9-12(18-19-20)10-3-5-11(6-4-10)21-13(14,15)16/h3-6,9,17H,2,7-8H2,1H3
• InChIKey: DOLWQISBEDRVDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(3-{4-[4-(trifluoromethoxy)phenyl]-1H-1,2,3-triazol-1-yl}propyl)amine
• IUPAC传统名: methyl(3-{4-[4-(trifluoromethoxy)phenyl]-1,2,3-triazol-1-yl}propyl)amine
• 别名: N-methyl-3-{4-[4-(trifluoromethoxy)phenyl]-1H-1,2,3-triazol-1-yl}propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.052087475
• LogD (pH = 7.4): 0.3914349
• Log P: 3.1799736
• 摩尔折射率: 78.7427 cm^3
• 极化性: 27.765287 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.17
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6