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

• ChemBase ID: 594832
• Molecular Formular: C22H19N5O2
• Molecular Mass: 385.41856
• Monoisotopic Mass: 385.15387487
• SMILES: n1(c2ncc(C(=O)N(Cc3ccc(Oc4ccccc4)cc3)C)cc2)cnnc1
• Canonical SMILES: CN(C(=O)c1ccc(nc1)n1cnnc1)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H19N5O2/c1-26(22(28)18-9-12-21(23-13-18)27-15-24-25-16-27)14-17-7-10-20(11-8-17)29-19-5-3-2-4-6-19/h2-13,15-16H,14H2,1H3
• InChIKey: NXEUCSZTJHYFAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6750875
• LogD (pH = 7.4): 2.6754913
• Log P: 2.6754966
• Molar Refractivity: 122.1044 cm^3
• Polarizability: 41.401226 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.14
• LOG S: -3.84
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6