N-[(4-methylphenyl)methyl]-1-[2-(2-methylpropanamido)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 321280
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(nnn(c1)CCNC(=O)C(C)C)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: O=C(C(C)C)NCCn1nnc(c1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C17H23N5O2/c1-12(2)16(23)18-8-9-22-11-15(20-21-22)17(24)19-10-14-6-4-13(3)5-7-14/h4-7,11-12H,8-10H2,1-3H3,(H,18,23)(H,19,24)
• InChIKey: ROVDDIVLUOJCDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methylphenyl)methyl]-1-[2-(2-methylpropanamido)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(4-methylphenyl)methyl]-1-[2-(2-methylpropanamido)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[2-(isobutyrylamino)ethyl]-N-(4-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.720267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9836757
• LogD (pH = 7.4): 1.9836577
• Log P: 1.9836762
• Molar Refractivity: 103.1703 cm^3
• Polarizability: 34.578842 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.35
• LOG S: -4.34
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6