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

• ChemBase ID: 849390
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(nnn(c1)CCNC(=O)C(C)C)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1nnn(c1)CCNC(=O)C(C)C
• InChI: InChI=1S/C16H21N5O3/c1-11(2)15(22)17-7-8-21-10-14(19-20-21)16(23)18-12-5-4-6-13(9-12)24-3/h4-6,9-11H,7-8H2,1-3H3,(H,17,22)(H,18,23)
• InChIKey: JSZDBPQJIXNKRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.430506
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6056782
• LogD (pH = 7.4): 1.6056403
• Log P: 1.6056788
• Molar Refractivity: 101.5381 cm^3
• Polarizability: 33.704227 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: -3.27
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 5