4-{1-butyl-5-[2-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase ID: 576344
• Molecular Formular: C17H22N6
• Molecular Mass: 310.39678
• Monoisotopic Mass: 310.19059473
• SMILES: n1c(n(nc1c1ccncc1)CCCC)CC(n1nccc1)C
• Canonical SMILES: CCCCn1nc(nc1CC(n1cccn1)C)c1ccncc1
• InChI: InChI=1S/C17H22N6/c1-3-4-11-23-16(13-14(2)22-12-5-8-19-22)20-17(21-23)15-6-9-18-10-7-15/h5-10,12,14H,3-4,11,13H2,1-2H3
• InChIKey: KNJDJKBUMXOEDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-butyl-5-[2-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}pyridine
• IUPAC Traditional name: 4-{1-butyl-5-[2-(pyrazol-1-yl)propyl]-1,2,4-triazol-3-yl}pyridine
• Synonyms: 4-{1-butyl-5-[2-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 2.77
• LOG S: -3.83
• Polar Surface Area: 61.42 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8928065
• LogD (pH = 7.4): 2.894172
• Log P: 2.8941894
• Molar Refractivity: 123.2245 cm^3
• Polarizability: 34.684586 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 7