1-[({5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)methyl]cyclohexan-1-ol

• ChemBase编号: 607452
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: C(c1cc(c2nc(nnc2)NCC2(O)CCCCC2)ccc1)(F)(F)F
• Canonical SMILES: OC1(CCCCC1)CNc1nncc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O/c18-17(19,20)13-6-4-5-12(9-13)14-10-22-24-15(23-14)21-11-16(25)7-2-1-3-8-16/h4-6,9-10,25H,1-3,7-8,11H2,(H,21,23,24)
• InChIKey: ADXQWGYNLAFITM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)methyl]cyclohexan-1-ol
• IUPAC传统名: 1-[({5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)methyl]cyclohexan-1-ol
• 别名: 1-[({5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)methyl]cyclohexanol

理论计算性质

JChem

• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.749115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1652803
• LogD (pH = 7.4): 3.1653879
• Log P: 3.165391
• 摩尔折射率: 90.6594 cm^3
• 极化性: 33.55085 Å^3

Provided by Chembridge

• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 4.08
• LOG S: -5.51