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

• ChemBase ID: 443558
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: N1(C(=O)c2ccc(c3[nH]ncc3)cc2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1ccc(cc1)c1ccn[nH]1)OC
• InChI: InChI=1S/C22H23N3O3/c1-27-18-7-8-21(28-2)19(13-18)17-10-12-25(14-17)22(26)16-5-3-15(4-6-16)20-9-11-23-24-20/h3-9,11,13,17H,10,12,14H2,1-2H3,(H,23,24)
• InChIKey: IMGNKZOOFUCEQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.777623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7317312
• LogD (pH = 7.4): 2.7318609
• Log P: 2.7318804
• Molar Refractivity: 108.6649 cm^3
• Polarizability: 42.174255 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -4.29
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5