5-[2-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 714335
• Molecular Formular: C18H15N7
• Molecular Mass: 329.3586
• Monoisotopic Mass: 329.13889352
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: c1ccc(cc1)n1nc(nc1c1ccccc1c1[nH]nnn1)C1CC1
• InChI: InChI=1S/C18H15N7/c1-2-6-13(7-3-1)25-18(19-16(22-25)12-10-11-12)15-9-5-4-8-14(15)17-20-23-24-21-17/h1-9,12H,10-11H2,(H,20,21,23,24)
• InChIKey: UCDYKHHIZYIXDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[2-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)phenyl]-1H-1,2,3,4-tetrazole
• Synonyms: 5-[2-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.164633
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8140304
• LogD (pH = 7.4): 2.4202344
• Log P: 3.9625823
• Molar Refractivity: 118.0812 cm^3
• Polarizability: 36.859577 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -3.96
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4