2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{3-[(4-fluorophenyl)formamido]propanamido}acetic acid

• ChemBase ID: 447618
• Molecular Formular: C17H19FN4O4
• Molecular Mass: 362.3555632
• Monoisotopic Mass: 362.13903333
• SMILES: c1(C(C(=O)O)NC(=O)CCNC(=O)c2ccc(cc2)F)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C(=O)O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4O4/c1-9-14(10(2)22-21-9)15(17(25)26)20-13(23)7-8-19-16(24)11-3-5-12(18)6-4-11/h3-6,15H,7-8H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)
• InChIKey: VHANGMKKWDBLSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{3-[(4-fluorophenyl)formamido]propanamido}acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)({3-[(4-fluorophenyl)formamido]propanamido})acetic acid
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl)({3-[(4-fluorobenzoyl)amino]propanoyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9007044
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.8787493
• LogD (pH = 7.4): -3.0682325
• Log P: -0.28097036
• Molar Refractivity: 91.6235 cm^3
• Polarizability: 33.856167 Å^3
• Polar Surface Area: 124.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.83
• LOG S: -2.56
• Polar Surface Area: 124.18 Å^2
• Rotatable Bonds: 7