2-{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 422125
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: c1(C(=O)N2CC(c3c(C(=O)O)cccc3)CC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C22H21N3O4/c1-29-16-6-4-5-14(11-16)20-19(12-23-24-20)21(26)25-10-9-15(13-25)17-7-2-3-8-18(17)22(27)28/h2-8,11-12,15H,9-10,13H2,1H3,(H,23,24)(H,27,28)
• InChIKey: RQJTZCDKFPHUET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-3-yl}benzoic acid
• Synonyms: 2-(1-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-3-pyrrolidinyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8793802
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3864316
• LogD (pH = 7.4): -0.21189533
• Log P: 3.0129838
• Molar Refractivity: 109.2084 cm^3
• Polarizability: 41.995323 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.04
• LOG S: -3.8
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 5