5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 628967
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: n1(c2ncc(C(=O)N3C(C=CC3)CCCC)cc2)cnnc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C16H19N5O/c1-2-3-5-14-6-4-9-21(14)16(22)13-7-8-15(17-10-13)20-11-18-19-12-20/h4,6-8,10-12,14H,2-3,5,9H2,1H3
• InChIKey: FDHHRYJVIPORJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 5-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-2-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6342556
• LogD (pH = 7.4): 1.6346565
• Log P: 1.6346617
• Molar Refractivity: 97.7454 cm^3
• Polarizability: 31.570242 Å^3
• Polar Surface Area: 63.91 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: 0.72
• LOG S: -1.98
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5