5-{1-[(5-chlorofuran-2-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 791051
• Molecular Formular: C12H15ClN4O
• Molecular Mass: 266.7267
• Monoisotopic Mass: 266.0934388
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2oc(cc2)Cl)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1ccc(o1)Cl
• InChI: InChI=1S/C12H15ClN4O/c1-8-14-12(16-15-8)10-3-2-6-17(10)7-9-4-5-11(13)18-9/h4-5,10H,2-3,6-7H2,1H3,(H,14,15,16)
• InChIKey: JDIVJFAHXUTIPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(5-chlorofuran-2-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{1-[(5-chlorofuran-2-yl)methyl]pyrrolidin-2-yl}-5-methyl-2H-1,2,4-triazole
• Synonyms: 5-{1-[(5-chloro-2-furyl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.358672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4335414
• LogD (pH = 7.4): 1.7345494
• Log P: 1.7853471
• Molar Refractivity: 70.5093 cm^3
• Polarizability: 26.476833 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -1.05
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3