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

• ChemBase ID: 544815
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)C2(c3ccc(cc3)OC)CCCC2)CCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C20H26N4O2/c1-14-21-18(23-22-14)17-6-5-13-24(17)19(25)20(11-3-4-12-20)15-7-9-16(26-2)10-8-15/h7-10,17H,3-6,11-13H2,1-2H3,(H,21,22,23)
• InChIKey: YFEYJEDCRMZCJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-2-yl}-5-methyl-2H-1,2,4-triazole
• Synonyms: 5-(1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.336015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.216786
• LogD (pH = 7.4): 3.1712482
• Log P: 3.217451
• Molar Refractivity: 100.6315 cm^3
• Polarizability: 38.29435 Å^3
• Polar Surface Area: 71.11 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: 2.12
• LOG S: -3.6
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4