2-[(2-{[1-(1H-pyrazol-1-yl)propan-2-yl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 714925
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)NC(Cn1nccc1)C
• Canonical SMILES: CC(NC(=O)c1ccccc1NCC(=O)O)Cn1cccn1
• InChI: InChI=1S/C15H18N4O3/c1-11(10-19-8-4-7-17-19)18-15(22)12-5-2-3-6-13(12)16-9-14(20)21/h2-8,11,16H,9-10H2,1H3,(H,18,22)(H,20,21)
• InChIKey: WQDSHLIXIYGQSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[1-(1H-pyrazol-1-yl)propan-2-yl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(2-{[1-(pyrazol-1-yl)propan-2-yl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[2-({[1-methyl-2-(1H-pyrazol-1-yl)ethyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9788532
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.24057639
• LogD (pH = 7.4): -1.8784387
• Log P: 1.2944796
• Molar Refractivity: 93.7227 cm^3
• Polarizability: 30.472216 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.25
• LOG S: -2.47
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 7