methyl (2R)-2-(4-hydroxyphenyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-3-ylformamido}acetate

• ChemBase ID: 401944
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1(C(=O)N[C@@H](C(=O)OC)c2ccc(cc2)O)c2n(nc1)CCCC2
• Canonical SMILES: COC(=O)[C@@H](c1ccc(cc1)O)NC(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C17H19N3O4/c1-24-17(23)15(11-5-7-12(21)8-6-11)19-16(22)13-10-18-20-9-3-2-4-14(13)20/h5-8,10,15,21H,2-4,9H2,1H3,(H,19,22)/t15-/m1/s1
• InChIKey: YZRPFQNPWCQDCN-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-(4-hydroxyphenyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-3-ylformamido}acetate
• IUPAC Traditional name: methyl (2R)-2-(4-hydroxyphenyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-3-ylformamido}acetate
• Synonyms: methyl (2R)-(4-hydroxyphenyl)[(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)amino]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.476062
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4251993
• LogD (pH = 7.4): 1.4216739
• Log P: 1.4252832
• Molar Refractivity: 98.6721 cm^3
• Polarizability: 32.99764 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.81
• LOG S: -2.57
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 5