N-benzyl-1-{2-[(3,5-dimethylphenyl)formamido]ethyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 658911
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(nnn(c1)CCNC(=O)c1cc(cc(c1)C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)NCCn1nnc(c1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H25N5O2/c1-16-11-17(2)13-19(12-16)21(28)23-9-10-27-15-20(24-25-27)22(29)26(3)14-18-7-5-4-6-8-18/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,23,28)
• InChIKey: TUHPCQSVRKAOBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-{2-[(3,5-dimethylphenyl)formamido]ethyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-benzyl-1-{2-[(3,5-dimethylphenyl)formamido]ethyl}-N-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-benzyl-1-{2-[(3,5-dimethylbenzoyl)amino]ethyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.138503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3314257
• LogD (pH = 7.4): 3.331426
• Log P: 3.331426
• Molar Refractivity: 124.5773 cm^3
• Polarizability: 42.019726 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.55
• LOG S: -5.82
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7