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

• ChemBase ID: 542775
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: c1(C(NC(=O)c2cn(nc2)c2c(OC)cccc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H19N5O4/c1-10-15(11(2)22-21-10)16(18(25)26)20-17(24)12-8-19-23(9-12)13-6-4-5-7-14(13)27-3/h4-9,16H,1-3H3,(H,20,24)(H,21,22)(H,25,26)
• InChIKey: VALAUNPXGDQDKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7813168
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4141452
• LogD (pH = 7.4): -2.4459207
• Log P: 0.27963457
• Molar Refractivity: 98.7291 cm^3
• Polarizability: 36.94264 Å^3
• Polar Surface Area: 122.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.3
• LOG S: -3.86
• Polar Surface Area: 122.13 Å^2
• Rotatable Bonds: 6