4-(1-methyl-1H-imidazol-2-yl)-1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-1,2,3-triazole

• ChemBase ID: 661279
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: c1(nnn(c1)CCN1CC(c2c(C)cccc2)CC1)c1n(ccn1)C
• Canonical SMILES: Cc1ccccc1C1CCN(C1)CCn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C19H24N6/c1-15-5-3-4-6-17(15)16-7-9-24(13-16)11-12-25-14-18(21-22-25)19-20-8-10-23(19)2/h3-6,8,10,14,16H,7,9,11-13H2,1-2H3
• InChIKey: OKOVPCRQFHJBLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-imidazol-2-yl)-1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(1-methylimidazol-2-yl)-1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1,2,3-triazole
• Synonyms: 4-(1-methyl-1H-imidazol-2-yl)-1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4070719
• LogD (pH = 7.4): 1.0965251
• Log P: 2.9726968
• Molar Refractivity: 121.0674 cm^3
• Polarizability: 38.17071 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.55
• LOG S: -1.97
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5