2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(1H-indol-2-ylformamido)acetic acid

• ChemBase ID: 735770
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: c1(C(NC(=O)c2[nH]c3c(c2)cccc3)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NC(c1c(C)[nH]nc1C)C(=O)O
• InChI: InChI=1S/C16H16N4O3/c1-8-13(9(2)20-19-8)14(16(22)23)18-15(21)12-7-10-5-3-4-6-11(10)17-12/h3-7,14,17H,1-2H3,(H,18,21)(H,19,20)(H,22,23)
• InChIKey: NAFLTCQMJYHWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(1H-indol-2-ylformamido)acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)(1H-indol-2-ylformamido)acetic acid
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl)[(1H-indol-2-ylcarbonyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7933574
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.75910884
• LogD (pH = 7.4): -2.2187064
• Log P: 0.5784241
• Molar Refractivity: 84.8682 cm^3
• Polarizability: 32.49701 Å^3
• Polar Surface Area: 110.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.38
• LOG S: -2.66
• Polar Surface Area: 110.87 Å^2
• Rotatable Bonds: 4