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

• ChemBase ID: 736186
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(nc(nn1c1cc(ncc1)C)C(C)C)C1CN(C(=O)C1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)c1nc(nn1c1ccnc(c1)C)C(C)C
• InChI: InChI=1S/C21H23N5O2/c1-13(2)20-23-21(26(24-20)17-7-8-22-14(3)9-17)15-10-19(28)25(12-15)16-5-4-6-18(27)11-16/h4-9,11,13,15,27H,10,12H2,1-3H3
• InChIKey: DMRCLNORIQMMCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxyphenyl)-4-[1-(2-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-hydroxyphenyl)-4-[5-isopropyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
• Synonyms: 1-(3-hydroxyphenyl)-4-[3-isopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.240911
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3506826
• LogD (pH = 7.4): 2.1408236
• Log P: 2.5855544
• Molar Refractivity: 106.6502 cm^3
• Polarizability: 40.862602 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -3.6
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4