3-(4-methoxyphenyl)-3-phenyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide

• ChemBase ID: 500171
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1(c(nnc1)CNC(=O)CC(c1ccc(cc1)OC)c1ccccc1)C(C)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1nncn1C(C)C
• InChI: InChI=1S/C22H26N4O2/c1-16(2)26-15-24-25-21(26)14-23-22(27)13-20(17-7-5-4-6-8-17)18-9-11-19(28-3)12-10-18/h4-12,15-16,20H,13-14H2,1-3H3,(H,23,27)
• InChIKey: YDCWEVHCUAAPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-3-phenyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide
• Synonyms: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.458412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.451112
• LogD (pH = 7.4): 2.4512231
• Log P: 2.451225
• Molar Refractivity: 110.967 cm^3
• Polarizability: 41.98144 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -4.28
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8