2-(3,5-dimethyl-4-{2-[(3-methylphenyl)carbamoyl]acetamido}-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 475217
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: n1(nc(c(c1C)NC(=O)CC(=O)Nc1cc(ccc1)C)C)CC(=O)O
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)CC(=O)O)CC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C17H20N4O4/c1-10-5-4-6-13(7-10)18-14(22)8-15(23)19-17-11(2)20-21(12(17)3)9-16(24)25/h4-7H,8-9H2,1-3H3,(H,18,22)(H,19,23)(H,24,25)
• InChIKey: KDCHMVSIMYYSGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-4-{2-[(3-methylphenyl)carbamoyl]acetamido}-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (3,5-dimethyl-4-{2-[(3-methylphenyl)carbamoyl]acetamido}pyrazol-1-yl)acetic acid
• Synonyms: [3,5-dimethyl-4-({3-[(3-methylphenyl)amino]-3-oxopropanoyl}amino)-1H-pyrazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5486286
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7720243
• LogD (pH = 7.4): -2.1074092
• Log P: 0.96687204
• Molar Refractivity: 105.3128 cm^3
• Polarizability: 34.21105 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.07
• LOG S: -2.96
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 6