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

• ChemBase ID: 599572
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1(nnn(c1)CCNC(=O)CCC=C)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: C=CCCC(=O)NCCn1nnc(c1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C17H21N5O3/c1-3-4-9-16(23)18-10-11-22-12-14(20-21-22)17(24)19-13-7-5-6-8-15(13)25-2/h3,5-8,12H,1,4,9-11H2,2H3,(H,18,23)(H,19,24)
• InChIKey: LNSBHEBOKYGKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.261025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.647841
• LogD (pH = 7.4): 1.6477851
• Log P: 1.6478419
• Molar Refractivity: 106.2097 cm^3
• Polarizability: 35.292046 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.06
• LOG S: -3.48
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8