5-(4-cyclohexylphenyl)-N-[3-(1H-imidazol-1-yl)propyl]-1,2,4-triazin-3-amine

• ChemBase ID: 787015
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: n1c(nncc1c1ccc(cc1)C1CCCCC1)NCCCn1cncc1
• Canonical SMILES: C1CCC(CC1)c1ccc(cc1)c1cnnc(n1)NCCCn1cncc1
• InChI: InChI=1S/C21H26N6/c1-2-5-17(6-3-1)18-7-9-19(10-8-18)20-15-24-26-21(25-20)23-11-4-13-27-14-12-22-16-27/h7-10,12,14-17H,1-6,11,13H2,(H,23,25,26)
• InChIKey: RQOLRBRZFYZPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-cyclohexylphenyl)-N-[3-(1H-imidazol-1-yl)propyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(4-cyclohexylphenyl)-N-[3-(imidazol-1-yl)propyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(4-cyclohexylphenyl)-N-[3-(1H-imidazol-1-yl)propyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.85663
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8034925
• LogD (pH = 7.4): 3.267814
• Log P: 3.3364813
• Molar Refractivity: 110.4871 cm^3
• Polarizability: 41.85939 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.69
• LOG S: -6.18
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 7