2-{5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine

• ChemBase ID: 845800
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(C(=O)N2CC(c3c(ccc(c3)OC)OC)CC2)cc(n[nH]1)c1ncccc1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)c1[nH]nc(c1)c1ccccn1)OC
• InChI: InChI=1S/C21H22N4O3/c1-27-15-6-7-20(28-2)16(11-15)14-8-10-25(13-14)21(26)19-12-18(23-24-19)17-5-3-4-9-22-17/h3-7,9,11-12,14H,8,10,13H2,1-2H3,(H,23,24)
• InChIKey: FLCAWVCIWHUAST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.2704217
• Log P: 2.2859087
• Molar Refractivity: 105.764 cm^3
• Polarizability: 41.29971 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.828913
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2856913

供应商提供(Chembridge)

• Log P: 0.81
• LOG S: -2.65
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1