3-(4-hydroxyphenyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase ID: 686153
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c1(n(cnn1)CCC)CNC(=O)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C19H20N4O2/c1-2-10-23-13-21-22-18(23)12-20-19(25)16-5-3-4-15(11-16)14-6-8-17(24)9-7-14/h3-9,11,13,24H,2,10,12H2,1H3,(H,20,25)
• InChIKey: IOESIUURAPBNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]benzamide
• Synonyms: 4'-hydroxy-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]biphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.212809
• LogD (pH = 7.4): 2.2114573
• Log P: 2.2129464
• Molar Refractivity: 98.4301 cm^3
• Polarizability: 37.518486 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.8
• LOG S: -2.61
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6