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

• ChemBase ID: 544539
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1(c2nc(C(=O)NCCCc3c(OCC)cccc3)ccc2)cnnc1
• Canonical SMILES: CCOc1ccccc1CCCNC(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C19H21N5O2/c1-2-26-17-10-4-3-7-15(17)8-6-12-20-19(25)16-9-5-11-18(23-16)24-13-21-22-14-24/h3-5,7,9-11,13-14H,2,6,8,12H2,1H3,(H,20,25)
• InChIKey: ODMOTMOMROQFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-ethoxyphenyl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-[3-(2-ethoxyphenyl)propyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• Synonyms: N-[3-(2-ethoxyphenyl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.987029
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2696483
• LogD (pH = 7.4): 2.269749
• Log P: 2.26975
• Molar Refractivity: 111.1627 cm^3
• Polarizability: 37.290424 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.96
• LOG S: -3.44
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8