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

• ChemBase ID: 642388
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)N2CC(Cc3cc(C(=O)O)ccc3)CC2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C20H25N3O3/c1-4-23-14(3)18(13(2)21-23)19(24)22-9-8-16(12-22)10-15-6-5-7-17(11-15)20(25)26/h5-7,11,16H,4,8-10,12H2,1-3H3,(H,25,26)
• InChIKey: ONLLUQYBBUZSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0575366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9265172
• LogD (pH = 7.4): -0.7392989
• Log P: 2.2315993
• Molar Refractivity: 112.2878 cm^3
• Polarizability: 37.51495 Å^3
• Polar Surface Area: 75.43 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: 2.4
• LOG S: -3.84
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5