(2S,3R)-2-amino-3-hydroxy-1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one

• ChemBase ID: 365211
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@H]([C@H](O)C)N)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)N)O
• InChI: InChI=1S/C20H22N4O2/c1-12(25)18(21)20(26)24-10-9-17-16(11-24)19(23-22-17)15-8-4-6-13-5-2-3-7-14(13)15/h2-8,12,18,25H,9-11,21H2,1H3,(H,22,23)/t12-,18+/m1/s1
• InChIKey: JNGRDWFLUGGWSW-XIKOKIGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-3-hydroxy-1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
• IUPAC Traditional name: (2S,3R)-2-amino-3-hydroxy-1-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
• Synonyms: (2R,3S)-3-amino-4-[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.909888
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1087779
• LogD (pH = 7.4): 0.5847331
• Log P: 1.213761
• Molar Refractivity: 100.8873 cm^3
• Polarizability: 41.142746 Å^3
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.53
• LOG S: -3.92
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 3