4-[1-(2-hydroxyethyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]-1-(3-hydroxyphenyl)pyrrolidin-2-one

• ChemBase ID: 833424
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: n1c(nn(c1C1CN(C(=O)C1)c1cc(O)ccc1)CCO)c1oc(cc1)C
• Canonical SMILES: OCCn1nc(nc1C1CN(C(=O)C1)c1cccc(c1)O)c1ccc(o1)C
• InChI: InChI=1S/C19H20N4O4/c1-12-5-6-16(27-12)18-20-19(23(21-18)7-8-24)13-9-17(26)22(11-13)14-3-2-4-15(25)10-14/h2-6,10,13,24-25H,7-9,11H2,1H3
• InChIKey: YWFKAAJXIPIKID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-hydroxyethyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]-1-(3-hydroxyphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[2-(2-hydroxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(3-hydroxyphenyl)pyrrolidin-2-one
• Synonyms: 4-[1-(2-hydroxyethyl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]-1-(3-hydroxyphenyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.211227
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3976538
• LogD (pH = 7.4): 1.3911113
• Log P: 1.3977399
• Molar Refractivity: 120.1755 cm^3
• Polarizability: 37.47038 Å^3
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.71
• LOG S: -2.49
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 5