N-butyl-N-[(2-methylphenyl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 401961
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1(c2ncc(C(=O)N(Cc3c(C)cccc3)CCCC)cc2)cnnc1
• Canonical SMILES: CCCCN(C(=O)c1ccc(nc1)n1cnnc1)Cc1ccccc1C
• InChI: InChI=1S/C20H23N5O/c1-3-4-11-24(13-18-8-6-5-7-16(18)2)20(26)17-9-10-19(21-12-17)25-14-22-23-15-25/h5-10,12,14-15H,3-4,11,13H2,1-2H3
• InChIKey: XIILSDGOOBNUTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-[(2-methylphenyl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-butyl-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-butyl-N-(2-methylbenzyl)-6-(4H-1,2,4-triazol-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0121217
• LogD (pH = 7.4): 3.0125246
• Log P: 3.0125296
• Molar Refractivity: 114.7784 cm^3
• Polarizability: 38.363136 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.3
• LOG S: -3.71
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 7