N-benzyl-1-(2-{[3-(dimethylamino)phenyl]formamido}ethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 696460
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: c1(nnn(c1)CCNC(=O)c1cc(N(C)C)ccc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCNC(=O)c1cccc(c1)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H26N6O2/c1-26(2)19-11-7-10-18(14-19)21(29)23-12-13-28-16-20(24-25-28)22(30)27(3)15-17-8-5-4-6-9-17/h4-11,14,16H,12-13,15H2,1-3H3,(H,23,29)
• InChIKey: OARIUYUATPJJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-(2-{[3-(dimethylamino)phenyl]formamido}ethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-benzyl-1-(2-{[3-(dimethylamino)phenyl]formamido}ethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-benzyl-1-(2-{[3-(dimethylamino)benzoyl]amino}ethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.092267
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4051254
• LogD (pH = 7.4): 2.4125319
• Log P: 2.412627
• Molar Refractivity: 128.9235 cm^3
• Polarizability: 43.31801 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -5.44
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 7