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

• ChemBase ID: 592702
• Molecular Formular: C18H15N7
• Molecular Mass: 329.3586
• Monoisotopic Mass: 329.13889352
• SMILES: c1(n(nc(n1)C1CC1)c1ncccc1)c1n(nnc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nncc1c1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C18H15N7/c1-2-6-14(7-3-1)24-15(12-20-23-24)18-21-17(13-9-10-13)22-25(18)16-8-4-5-11-19-16/h1-8,11-13H,9-10H2
• InChIKey: KPYNFHKQMJDWJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.362408
• LogD (pH = 7.4): 3.3624508
• Log P: 3.3624513
• Molar Refractivity: 105.4718 cm^3
• Polarizability: 36.151695 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.02
• LOG S: -4.18
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 4