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

• ChemBase ID: 484065
• Molecular Formular: C18H21N5S
• Molecular Mass: 339.45784
• Monoisotopic Mass: 339.1517667
• SMILES: c1(nnn(c1)CCN1CC(c2c(C)cccc2)CC1)c1nccs1
• Canonical SMILES: Cc1ccccc1C1CCN(C1)CCn1nnc(c1)c1nccs1
• InChI: InChI=1S/C18H21N5S/c1-14-4-2-3-5-16(14)15-6-8-22(12-15)9-10-23-13-17(20-21-23)18-19-7-11-24-18/h2-5,7,11,13,15H,6,8-10,12H2,1H3
• InChIKey: MASUMOYVRVMXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.21600986
• LogD (pH = 7.4): 1.6715473
• Log P: 3.5262835
• Molar Refractivity: 118.4243 cm^3
• Polarizability: 37.382618 Å^3
• Polar Surface Area: 46.84 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: 3.29
• LOG S: -3.48
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5