1-cyclopentyl-4-[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

• ChemBase ID: 430315
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1(c(C2CN(C(=O)C2)C2CCCC2)ncn1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncnc1C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C18H22N4O2/c1-24-16-9-5-4-8-15(16)22-18(19-12-20-22)13-10-17(23)21(11-13)14-6-2-3-7-14/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3
• InChIKey: DYMRHZVOENQIEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-cyclopentyl-4-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
• Synonyms: 1-cyclopentyl-4-[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9386743
• LogD (pH = 7.4): 1.9387041
• Log P: 1.9387045
• Molar Refractivity: 91.5077 cm^3
• Polarizability: 35.36821 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -3.47
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4