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

• ChemBase ID: 695290
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(C(NC(=O)c2ccc(N(C)C)cc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: CN(c1ccc(cc1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O)C
• InChI: InChI=1S/C16H20N4O3/c1-9-13(10(2)19-18-9)14(16(22)23)17-15(21)11-5-7-12(8-6-11)20(3)4/h5-8,14H,1-4H3,(H,17,21)(H,18,19)(H,22,23)
• InChIKey: HDWDPUGURQJIAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8189075
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9862105
• LogD (pH = 7.4): -2.2214127
• Log P: 0.23331863
• Molar Refractivity: 88.3328 cm^3
• Polarizability: 32.144356 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.15
• LOG S: -2.49
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 5