2-{5-[3-(1H-imidazol-1-yl)propyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase ID: 732505
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: n1c(nn(c1CCCn1cncc1)CCO)c1ccncc1
• Canonical SMILES: OCCn1nc(nc1CCCn1cncc1)c1ccncc1
• InChI: InChI=1S/C15H18N6O/c22-11-10-21-14(2-1-8-20-9-7-17-12-20)18-15(19-21)13-3-5-16-6-4-13/h3-7,9,12,22H,1-2,8,10-11H2
• InChIKey: MGMHLCNWMAGKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[3-(1H-imidazol-1-yl)propyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[3-(imidazol-1-yl)propyl]-3-(pyridin-4-yl)-1,2,4-triazol-1-yl}ethanol
• Synonyms: 2-{5-[3-(1H-imidazol-1-yl)propyl]-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Polarizability: 31.634184 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.38775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14201783
• LogD (pH = 7.4): 0.4337779
• Log P: 0.50988775
• Molar Refractivity: 104.9275 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 0.04
• LOG S: -2.72