4-(naphthalen-2-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]-1H-1,2,3-triazole

• ChemBase ID: 674751
• Molecular Formular: C19H19N5
• Molecular Mass: 317.38766
• Monoisotopic Mass: 317.16404563
• SMILES: n1nc(cn1Cc1n(ccn1)CCC)c1cc2c(cc1)cccc2
• Canonical SMILES: CCCn1ccnc1Cn1nnc(c1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H19N5/c1-2-10-23-11-9-20-19(23)14-24-13-18(21-22-24)17-8-7-15-5-3-4-6-16(15)12-17/h3-9,11-13H,2,10,14H2,1H3
• InChIKey: BFNAKYUMCXMNRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-2-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(naphthalen-2-yl)-1-[(1-propylimidazol-2-yl)methyl]-1,2,3-triazole
• Synonyms: 4-(2-naphthyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0742824
• LogD (pH = 7.4): 3.7832773
• Log P: 3.8249583
• Molar Refractivity: 105.5965 cm^3
• Polarizability: 38.418102 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.46
• LOG S: -4.47
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5