3-(2-{2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 458692
• Molecular Formular: C16H15N7O
• Molecular Mass: 321.3366
• Monoisotopic Mass: 321.13380814
• SMILES: [nH]1c(=O)[nH]nc1CCn1c(ncc1)c1ccc(n2cncc2)cc1
• Canonical SMILES: O=c1[nH]nc([nH]1)CCn1ccnc1c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C16H15N7O/c24-16-19-14(20-21-16)5-8-22-10-7-18-15(22)12-1-3-13(4-2-12)23-9-6-17-11-23/h1-4,6-7,9-11H,5,8H2,(H2,19,20,21,24)
• InChIKey: UALPXFQIPZVQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(2-{2-[4-(imidazol-1-yl)phenyl]imidazol-1-yl}ethyl)-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-(2-{2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.566326
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10586255
• LogD (pH = 7.4): 1.1571946
• Log P: 1.24487
• Molar Refractivity: 108.2654 cm^3
• Polarizability: 34.11751 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.19
• LOG S: -2.69
• Polar Surface Area: 97.18 Å^2
• Rotatable Bonds: 5