1-[2-(3-cyclopentylpropanamido)ethyl]-N-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 701823
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(nnn(c1)CCNC(=O)CCC1CCCC1)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(CCC1CCCC1)NCCn1nnc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H25N5O2/c25-18(11-10-15-6-4-5-7-15)20-12-13-24-14-17(22-23-24)19(26)21-16-8-2-1-3-9-16/h1-3,8-9,14-15H,4-7,10-13H2,(H,20,25)(H,21,26)
• InChIKey: AJECGEWTTPFKCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-cyclopentylpropanamido)ethyl]-N-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[2-(3-cyclopentylpropanamido)ethyl]-N-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[(3-cyclopentylpropanoyl)amino]ethyl}-N-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.743745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8219311
• LogD (pH = 7.4): 2.821913
• Log P: 2.8219316
• Molar Refractivity: 111.6508 cm^3
• Polarizability: 37.78818 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.46
• LOG S: -4.74
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 8