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

• ChemBase ID: 448476
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: n1(c2ncc(C(=O)NCC(COc3cc(OC)ccc3)O)cc2)cnnc1
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1ccc(nc1)n1cnnc1)O
• InChI: InChI=1S/C18H19N5O4/c1-26-15-3-2-4-16(7-15)27-10-14(24)9-20-18(25)13-5-6-17(19-8-13)23-11-21-22-12-23/h2-8,11-12,14,24H,9-10H2,1H3,(H,20,25)
• InChIKey: RRDGKUDHJVRBKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.896679
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.08268599
• LogD (pH = 7.4): 0.08309812
• Log P: 0.08310351
• Molar Refractivity: 109.3322 cm^3
• Polarizability: 36.803123 Å^3
• Polar Surface Area: 111.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.56
• LOG S: -2.37
• Polar Surface Area: 111.39 Å^2
• Rotatable Bonds: 8