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

• ChemBase ID: 368188
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(nnn(c1)CCNC(=O)CCC=C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: C=CCCC(=O)NCCn1nnc(c1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C18H23N5O2/c1-3-4-10-17(24)19-11-12-23-14-16(20-21-23)18(25)22(2)13-15-8-6-5-7-9-15/h3,5-9,14H,1,4,10-13H2,2H3,(H,19,24)
• InChIKey: PRPBOVAHOMUFBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.211248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7360938
• LogD (pH = 7.4): 1.7360939
• Log P: 1.7360939
• Molar Refractivity: 107.6974 cm^3
• Polarizability: 36.246468 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -3.6
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 9