N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 466233
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c1(ncn[nH]1)C(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(cc1C)NC(=O)c1ncn[nH]1
• InChI: InChI=1S/C15H19N5O2/c1-9-7-10(18-13(21)12-16-8-17-20-12)5-6-11(9)19-14(22)15(2,3)4/h5-8H,1-4H3,(H,18,21)(H,19,22)(H,16,17,20)
• InChIKey: DNRKJXNFEHOQGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methylphenyl}-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.8781004
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4635415
• LogD (pH = 7.4): 1.3346697
• Log P: 2.611008
• Molar Refractivity: 87.5368 cm^3
• Polarizability: 31.075445 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.47
• LOG S: -2.65
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4