3-{1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-imidazol-2-yl}pyridine

• ChemBase ID: 551086
• Molecular Formular: C14H16N6
• Molecular Mass: 268.31704
• Monoisotopic Mass: 268.14364454
• SMILES: c1(n(cnn1)CCC)Cn1c(ncc1)c1cnccc1
• Canonical SMILES: CCCn1cnnc1Cn1ccnc1c1cccnc1
• InChI: InChI=1S/C14H16N6/c1-2-7-20-11-17-18-13(20)10-19-8-6-16-14(19)12-4-3-5-15-9-12/h3-6,8-9,11H,2,7,10H2,1H3
• InChIKey: GRFNUWLBNUWUKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-imidazol-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[(4-propyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl}pyridine
• Synonyms: 3-{1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-imidazol-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.25367084
• LogD (pH = 7.4): 0.69561
• Log P: 0.70727396
• Molar Refractivity: 88.1341 cm^3
• Polarizability: 29.245348 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.8
• LOG S: -1.84
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5