3-cyclopropyl-5-(2-phenyl-1H-imidazol-4-yl)-1H-1,2,4-triazole

• ChemBase ID: 366563
• Molecular Formular: C14H13N5
• Molecular Mass: 251.28652
• Monoisotopic Mass: 251.11709544
• SMILES: n1c(c2nc([nH]c2)c2ccccc2)[nH]nc1C1CC1
• Canonical SMILES: c1ccc(cc1)c1[nH]cc(n1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C14H13N5/c1-2-4-9(5-3-1)12-15-8-11(16-12)14-17-13(18-19-14)10-6-7-10/h1-5,8,10H,6-7H2,(H,15,16)(H,17,18,19)
• InChIKey: IAFFPOZVMOSSME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-(2-phenyl-1H-imidazol-4-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-(2-phenyl-1H-imidazol-4-yl)-1H-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-(2-phenyl-1H-imidazol-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.99
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 2.29

JChem

• Molar Refractivity: 93.7291 cm^3
• Polarizability: 28.338696 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.17629
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1669574
• LogD (pH = 7.4): 3.133052
• Log P: 3.1986387