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

• ChemBase ID: 850434
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(C(C(=O)O)c2cnccc2)C)cc1
• Canonical SMILES: OC(=O)C(N(C(=O)c1ccc(cc1)n1nc(cc1C)C)C)c1cccnc1
• InChI: InChI=1S/C20H20N4O3/c1-13-11-14(2)24(22-13)17-8-6-15(7-9-17)19(25)23(3)18(20(26)27)16-5-4-10-21-12-16/h4-12,18H,1-3H3,(H,26,27)
• InChIKey: VRVBLJGRKMDRIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-methylformamido}-2-(pyridin-3-yl)acetic acid
• IUPAC Traditional name: {1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methylformamido}(pyridin-3-yl)acetic acid
• Synonyms: [[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl](methyl)amino](3-pyridinyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3787262
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.06620926
• LogD (pH = 7.4): -1.3986695
• Log P: 0.7413374
• Molar Refractivity: 101.3183 cm^3
• Polarizability: 38.494083 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -1.74
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5