3-(4-chlorophenyl)-4-[(3-propyl-1H-pyrazol-5-yl)formamido]butanoic acid

• ChemBase ID: 790775
• Molecular Formular: C17H20ClN3O3
• Molecular Mass: 349.812
• Monoisotopic Mass: 349.1193192
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC(CC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)NCC(c1ccc(cc1)Cl)CC(=O)O
• InChI: InChI=1S/C17H20ClN3O3/c1-2-3-14-9-15(21-20-14)17(24)19-10-12(8-16(22)23)11-4-6-13(18)7-5-11/h4-7,9,12H,2-3,8,10H2,1H3,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: HQWFMZRICURIFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-4-[(3-propyl-1H-pyrazol-5-yl)formamido]butanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-4-[(5-propyl-2H-pyrazol-3-yl)formamido]butanoic acid
• Synonyms: 3-(4-chlorophenyl)-4-{[(3-propyl-1H-pyrazol-5-yl)carbonyl]amino}butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8407664
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.98256326
• LogD (pH = 7.4): -0.59469277
• Log P: 2.5537903
• Molar Refractivity: 92.3278 cm^3
• Polarizability: 34.82002 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.07
• LOG S: -3.52
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 8