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

• ChemBase ID: 655252
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(C(=O)N2CC(Cc3ccc(C(=O)O)cc3)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H19N3O3/c1-11-8-15(19-18-11)16(21)20-7-6-13(10-20)9-12-2-4-14(5-3-12)17(22)23/h2-5,8,13H,6-7,9-10H2,1H3,(H,18,19)(H,22,23)
• InChIKey: CWIDTHYIBYMMNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(3-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[1-(5-methyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• Synonyms: 4-({1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0724025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18900536
• LogD (pH = 7.4): -1.4867798
• Log P: 1.548738
• Molar Refractivity: 87.051 cm^3
• Polarizability: 32.165356 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.29
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4