4-{[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase ID: 569768
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H20ClN3O3/c1-11-15(19)16(20-21(11)2)17(23)22-8-7-13(10-22)9-12-3-5-14(6-4-12)18(24)25/h3-6,13H,7-10H2,1-2H3,(H,24,25)
• InChIKey: JXNRNFAJPQNFCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• Synonyms: 4-({1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0679927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4509374
• LogD (pH = 7.4): -0.2235148
• Log P: 2.8952804
• Molar Refractivity: 107.3805 cm^3
• Polarizability: 35.87873 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.76
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4