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

• ChemBase ID: 495081
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(nnn(c1)CCNC(=O)CCC=C)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: C=CCCC(=O)NCCn1nnc(c1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C18H23N5O2/c1-3-4-5-17(24)19-10-11-23-13-16(21-22-23)18(25)20-12-15-8-6-14(2)7-9-15/h3,6-9,13H,1,4-5,10-12H2,2H3,(H,19,24)(H,20,25)
• InChIKey: DBBVNFXFBKRKLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.720301
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0258389
• LogD (pH = 7.4): 2.0258207
• Log P: 2.0258393
• Molar Refractivity: 107.8419 cm^3
• Polarizability: 36.170628 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.25
• LOG S: -4.62
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 9