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

• ChemBase ID: 616442
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)[C@H](N)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)[C@H](N)C
• InChI: InChI=1S/C19H20N4O/c1-12(20)19(24)23-10-9-17-16(11-23)18(22-21-17)15-8-4-6-13-5-2-3-7-14(13)15/h2-8,12H,9-11,20H2,1H3,(H,21,22)/t12-/m1/s1
• InChIKey: QLLMVHJFBNPBFG-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• Synonyms: (2R)-1-[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-2-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.985641
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8058986
• LogD (pH = 7.4): 0.82385296
• Log P: 1.844096
• Molar Refractivity: 94.9248 cm^3
• Polarizability: 38.722736 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.51
• LOG S: -3.68
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2