4-methyl-N-{3-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamido]phenyl}benzamide

• ChemBase ID: 490665
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: C(=O)(C(Cn1ncnc1)C)Nc1cc(NC(=O)c2ccc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1cccc(c1)NC(=O)C(Cn1ncnc1)C
• InChI: InChI=1S/C20H21N5O2/c1-14-6-8-16(9-7-14)20(27)24-18-5-3-4-17(10-18)23-19(26)15(2)11-25-13-21-12-22-25/h3-10,12-13,15H,11H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: OLGBMIATSVFGDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{3-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamido]phenyl}benzamide
• IUPAC Traditional name: 4-methyl-N-{3-[2-methyl-3-(1,2,4-triazol-1-yl)propanamido]phenyl}benzamide
• Synonyms: 4-methyl-N-(3-{[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]amino}phenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.554443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.011935
• LogD (pH = 7.4): 3.0121734
• Log P: 3.0121768
• Molar Refractivity: 118.346 cm^3
• Polarizability: 38.78636 Å^3
• Polar Surface Area: 88.91 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: 2.26
• LOG S: -3.78
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6