3-(3-chlorophenyl)-3-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}propanoic acid

• ChemBase ID: 559952
• Molecular Formular: C18H22ClN3O3
• Molecular Mass: 363.83858
• Monoisotopic Mass: 363.13496926
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC(CC(=O)O)c1cc(Cl)ccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NC(c1cccc(c1)Cl)CC(=O)O)C)C
• InChI: InChI=1S/C18H22ClN3O3/c1-11(2)7-14-9-16(22(3)21-14)18(25)20-15(10-17(23)24)12-5-4-6-13(19)8-12/h4-6,8-9,11,15H,7,10H2,1-3H3,(H,20,25)(H,23,24)
• InChIKey: FNZBSZIJQCHWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-3-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}propanoic acid
• IUPAC Traditional name: 3-(3-chlorophenyl)-3-{[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]formamido}propanoic acid
• Synonyms: 3-(3-chlorophenyl)-3-{[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8865128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.437877
• LogD (pH = 7.4): -0.16119699
• Log P: 3.0621982
• Molar Refractivity: 107.0536 cm^3
• Polarizability: 36.572212 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.98
• LOG S: -4.4
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7