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

• ChemBase ID: 581776
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(nnn(c1)CCNC(=O)C(C)C)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1nnn(c1)CCNC(=O)C(C)C
• InChI: InChI=1S/C16H21N5O3/c1-11(2)15(22)17-8-9-21-10-14(19-20-21)16(23)18-12-4-6-13(24-3)7-5-12/h4-7,10-11H,8-9H2,1-3H3,(H,17,22)(H,18,23)
• InChIKey: QPEZVLSMCBUNFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.592336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6056783
• LogD (pH = 7.4): 1.6056523
• Log P: 1.6056788
• Molar Refractivity: 101.5381 cm^3
• Polarizability: 33.70343 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.38
• LOG S: -3.28
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 5