(2S)-2-amino-1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-hydroxyphenyl)propan-1-one

• ChemBase ID: 492716
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)[C@H](Cc1ccc(cc1)O)N)c1c(F)cccc1
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F)N
• InChI: InChI=1S/C21H21FN4O2/c22-17-4-2-1-3-15(17)20-16-12-26(10-9-19(16)24-25-20)21(28)18(23)11-13-5-7-14(27)8-6-13/h1-8,18,27H,9-12,23H2,(H,24,25)/t18-/m0/s1
• InChIKey: LPNRJWSQZNZIEK-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-hydroxyphenyl)propan-1-one
• Synonyms: 4-{(2S)-2-amino-3-[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.518318
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.05969184
• LogD (pH = 7.4): 1.6303936
• Log P: 2.1899972
• Molar Refractivity: 105.2909 cm^3
• Polarizability: 40.987217 Å^3
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.94
• LOG S: -3.9
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 4