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

• ChemBase ID: 607452
• Molecular Formular: C17H19F3N4O
• Molecular Mass: 352.3541696
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[({5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)methyl]cyclohexan-1-ol
• IUPAC Traditional name: 1-[({5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)methyl]cyclohexan-1-ol
• Synonyms: 1-[({5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)methyl]cyclohexanol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.749115
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1652803
• LogD (pH = 7.4): 3.1653879
• Log P: 3.165391
• Molar Refractivity: 90.6594 cm^3
• Polarizability: 33.55085 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 4.08
• LOG S: -5.51