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

• ChemBase ID: 581956
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2cc(c3oc(cc3)C)ccc2)CCC1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C19H22N4O/c1-13-8-9-18(24-13)16-6-3-5-15(11-16)12-23-10-4-7-17(23)19-20-14(2)21-22-19/h3,5-6,8-9,11,17H,4,7,10,12H2,1-2H3,(H,20,21,22)
• InChIKey: LZJURDKOOSNUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.3716345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.013643
• LogD (pH = 7.4): 3.2381592
• Log P: 3.20962
• Molar Refractivity: 95.9893 cm^3
• Polarizability: 37.205284 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -2.84
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4