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

• ChemBase ID: 675511
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(C(NC(=O)c2c(ccc(c2)C)NC)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: CNc1ccc(cc1C(=O)NC(c1c(C)n[nH]c1C)C(=O)O)C
• InChI: InChI=1S/C16H20N4O3/c1-8-5-6-12(17-4)11(7-8)15(21)18-14(16(22)23)13-9(2)19-20-10(13)3/h5-7,14,17H,1-4H3,(H,18,21)(H,19,20)(H,22,23)
• InChIKey: ZZWLIFOTPNJANP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3315039
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.13589351
• LogD (pH = 7.4): -1.5966836
• Log P: 0.99542624
• Molar Refractivity: 89.1392 cm^3
• Polarizability: 32.071865 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.54
• LOG S: -2.82
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 5