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

• ChemBase ID: 761037
• Molecular Formular: C22H23FN4O
• Molecular Mass: 378.4426232
• Monoisotopic Mass: 378.1855896
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@](Cc2ccccc2)(N)C)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)[C@](Cc1ccccc1)(N)C
• InChI: InChI=1S/C22H23FN4O/c1-22(24,13-15-6-3-2-4-7-15)21(28)27-11-10-19-18(14-27)20(26-25-19)16-8-5-9-17(23)12-16/h2-9,12H,10-11,13-14,24H2,1H3,(H,25,26)/t22-/m0/s1
• InChIKey: GZPRYIOQMOGAEZ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methyl-3-phenylpropan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methyl-3-phenylpropan-1-one
• Synonyms: (2S)-1-[3-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-methyl-1-oxo-3-phenylpropan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.008047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5134649
• LogD (pH = 7.4): 2.1762226
• Log P: 3.0864134
• Molar Refractivity: 108.0233 cm^3
• Polarizability: 42.223362 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.55
• LOG S: -4.99
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4