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

• ChemBase ID: 690084
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1(nnn(c1)CCNC(=O)CCC=C)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: C=CCCC(=O)NCCn1nnc(c1)C(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C17H21N5O3/c1-3-4-8-16(23)18-9-10-22-12-15(20-21-22)17(24)19-13-6-5-7-14(11-13)25-2/h3,5-7,11-12H,1,4,8-10H2,2H3,(H,18,23)(H,19,24)
• InChIKey: DFYFZDXNYYNLAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.430533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6478412
• LogD (pH = 7.4): 1.6478034
• Log P: 1.6478419
• Molar Refractivity: 106.2097 cm^3
• Polarizability: 35.29076 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: 1.65
• LOG S: -3.53
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8