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

• ChemBase ID: 830515
• Molecular Formular: C15H17N7
• Molecular Mass: 295.34238
• Monoisotopic Mass: 295.15454358
• SMILES: c1(nc(nn1C(C)C)C1CC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CC(n1nc(nc1c1ccccc1c1nnn[nH]1)C1CC1)C
• InChI: InChI=1S/C15H17N7/c1-9(2)22-15(16-13(19-22)10-7-8-10)12-6-4-3-5-11(12)14-17-20-21-18-14/h3-6,9-10H,7-8H2,1-2H3,(H,17,18,20,21)
• InChIKey: JPNWHWGKTCZKEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.166467
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9237542
• LogD (pH = 7.4): 1.5289719
• Log P: 3.071285
• Molar Refractivity: 117.7903 cm^3
• Polarizability: 32.023212 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: 1.56
• LOG S: -2.69
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4