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

• ChemBase ID: 533358
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)c1ccccc1c1nc[nH]n1)OC
• InChI: InChI=1S/C21H22N4O3/c1-27-15-7-8-19(28-2)18(11-15)14-9-10-25(12-14)21(26)17-6-4-3-5-16(17)20-22-13-23-24-20/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,22,23,24)
• InChIKey: CSUSGPUJBYMORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.29
• LOG S: -3.06
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.7326043
• LogD (pH = 7.4): 2.7170804
• Log P: 2.7328453
• Molar Refractivity: 118.2364 cm^3
• Polarizability: 40.631123 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.823779
• H Acceptors: 5