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

• ChemBase ID: 651377
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(C(=O)CCCn2nccc2)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(cc1)C(=O)O)CCCn1cccn1
• InChI: InChI=1S/C19H23N3O3/c23-18(3-1-10-22-11-2-9-20-22)21-12-8-16(14-21)13-15-4-6-17(7-5-15)19(24)25/h2,4-7,9,11,16H,1,3,8,10,12-14H2,(H,24,25)
• InChIKey: NOFYPLPTSPUXOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.071646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6074249
• LogD (pH = 7.4): -1.0668954
• Log P: 2.0518985
• Molar Refractivity: 106.0808 cm^3
• Polarizability: 36.119247 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -3.7
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7