2-{1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-methylformamido}-2-(pyridin-3-yl)acetic acid

• ChemBase ID: 676952
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: c1(C(=O)N(C(C(=O)O)c2cnccc2)C)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(C(c1cccnc1)C(=O)O)C
• InChI: InChI=1S/C19H18N4O4/c1-22(17(19(25)26)13-6-5-9-20-10-13)18(24)14-11-21-23(12-14)15-7-3-4-8-16(15)27-2/h3-12,17H,1-2H3,(H,25,26)
• InChIKey: XDEJKASTINJTOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-methylformamido}-2-(pyridin-3-yl)acetic acid
• IUPAC Traditional name: {1-[1-(2-methoxyphenyl)pyrazol-4-yl]-N-methylformamido}(pyridin-3-yl)acetic acid
• Synonyms: [{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}(methyl)amino](3-pyridinyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8919427
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4919755
• LogD (pH = 7.4): -1.9172041
• Log P: 0.2232269
• Molar Refractivity: 98.0403 cm^3
• Polarizability: 37.51868 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.24
• LOG S: -1.63
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 6