(2R)-2-amino-1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-hydroxypropan-1-one

• ChemBase ID: 404677
• Molecular Formular: C15H16F2N4O2
• Molecular Mass: 322.3099464
• Monoisotopic Mass: 322.12413221
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)[C@H](N)CO)c1cc(c(cc1)F)F
• Canonical SMILES: OC[C@H](C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)N
• InChI: InChI=1S/C15H16F2N4O2/c16-10-2-1-8(5-11(10)17)14-9-6-21(15(23)12(18)7-22)4-3-13(9)19-20-14/h1-2,5,12,22H,3-4,6-7,18H2,(H,19,20)/t12-/m1/s1
• InChIKey: IZRKYCKRNXDNEJ-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-hydroxypropan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-hydroxypropan-1-one
• Synonyms: (2R)-2-amino-3-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropan-1-ol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.98444
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1701326
• LogD (pH = 7.4): -0.4814897
• Log P: 0.09311307
• Molar Refractivity: 80.4511 cm^3
• Polarizability: 31.144888 Å^3
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.82
• LOG S: -2.25
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 3