2-(5-fluoro-2-methoxyphenyl)-2-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}acetic acid

• ChemBase ID: 639980
• Molecular Formular: C15H18FN3O3
• Molecular Mass: 307.3201232
• Monoisotopic Mass: 307.13321967
• SMILES: c1(C(N(Cc2cn(nc2)C)C)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N(Cc1cnn(c1)C)C)C(=O)O)F
• InChI: InChI=1S/C15H18FN3O3/c1-18(8-10-7-17-19(2)9-10)14(15(20)21)12-6-11(16)4-5-13(12)22-3/h4-7,9,14H,8H2,1-3H3,(H,20,21)
• InChIKey: VPJXSVIUEXJDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-methoxyphenyl)-2-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}acetic acid
• IUPAC Traditional name: (5-fluoro-2-methoxyphenyl)({methyl[(1-methylpyrazol-4-yl)methyl]amino})acetic acid
• Synonyms: (5-fluoro-2-methoxyphenyl){methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.56250674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.95668715
• LogD (pH = 7.4): -1.1794976
• Log P: -0.95353746
• Molar Refractivity: 90.6262 cm^3
• Polarizability: 30.138939 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -5.17
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6