3-({1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase ID: 377432
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H23N3O3/c23-18(6-2-4-16-11-20-21-12-16)22-8-7-15(13-22)9-14-3-1-5-17(10-14)19(24)25/h1,3,5,10-12,15H,2,4,6-9,13H2,(H,20,21)(H,24,25)
• InChIKey: DIGQQSBMBJJOBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC Traditional name: 3-({1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• Synonyms: 3-({1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0488153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9847459
• LogD (pH = 7.4): -0.68138975
• Log P: 2.4514508
• Molar Refractivity: 95.8354 cm^3
• Polarizability: 36.118042 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.6
• LOG S: -3.91
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 7