2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylpyridin-2-yl)formamido]acetic acid

• ChemBase ID: 724456
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: c1(C(NC(=O)c2ncccc2C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(c1ncccc1C)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C14H16N4O3/c1-7-5-4-6-15-11(7)13(19)16-12(14(20)21)10-8(2)17-18-9(10)3/h4-6,12H,1-3H3,(H,16,19)(H,17,18)(H,20,21)
• InChIKey: QYXHTKURBZIDKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.925245
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4733601
• LogD (pH = 7.4): -2.6613896
• Log P: 0.100357056
• Molar Refractivity: 76.4165 cm^3
• Polarizability: 28.231937 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.55
• LOG S: -1.77
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 4