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

• ChemBase ID: 648682
• Molecular Formular: C19H19N7
• Molecular Mass: 345.40106
• Monoisotopic Mass: 345.17019364
• SMILES: n1(c(nc(n1)CC(C)C)c1cc(n2cnnc2)ccc1)c1ncccc1
• Canonical SMILES: CC(Cc1nn(c(n1)c1cccc(c1)n1cnnc1)c1ccccn1)C
• InChI: InChI=1S/C19H19N7/c1-14(2)10-17-23-19(26(24-17)18-8-3-4-9-20-18)15-6-5-7-16(11-15)25-12-21-22-13-25/h3-9,11-14H,10H2,1-2H3
• InChIKey: YVHFBGRXPVQAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.247448
• LogD (pH = 7.4): 3.2476501
• Log P: 3.2476528
• Molar Refractivity: 123.4175 cm^3
• Polarizability: 38.721996 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.64
• LOG S: -3.98
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5