2-(naphthalen-1-yl)-N-{2-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide

• ChemBase ID: 498063
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(nnn(c1)CCNC(=O)Cc1c2c(ccc1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(Cc1cccc2c1cccc2)NCCn1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H23N5O2/c27-20(14-17-8-5-7-16-6-1-2-9-18(16)17)22-10-13-26-15-19(23-24-26)21(28)25-11-3-4-12-25/h1-2,5-9,15H,3-4,10-14H2,(H,22,27)
• InChIKey: OXVRDSCSFNMFDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-yl)-N-{2-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(naphthalen-1-yl)-N-{2-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}acetamide
• Synonyms: 2-(1-naphthyl)-N-{2-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.409845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9555495
• LogD (pH = 7.4): 1.9555496
• Log P: 1.9555496
• Molar Refractivity: 117.9249 cm^3
• Polarizability: 41.40486 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -4.88
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6