1-{2-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl}-1H-1,2,4-triazole

• ChemBase ID: 856514
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)c1ccccc1n1ncnc1)OC
• InChI: InChI=1S/C21H22N4O3/c1-27-16-7-8-20(28-2)18(11-16)15-9-10-24(12-15)21(26)17-5-3-4-6-19(17)25-14-22-13-23-25/h3-8,11,13-15H,9-10,12H2,1-2H3
• InChIKey: WNTUPDKEEAWYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-{2-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl}-1,2,4-triazole
• Synonyms: 1-(2-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}phenyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2596724
• LogD (pH = 7.4): 2.2597675
• Log P: 2.2597687
• Molar Refractivity: 107.4996 cm^3
• Polarizability: 40.624783 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.46
• LOG S: -3.21
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5