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

• ChemBase ID: 398128
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)[C@H](N)CCC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCC[C@H](C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)N
• InChI: InChI=1S/C21H24N4O/c1-2-6-18(22)21(26)25-12-11-19-17(13-25)20(24-23-19)16-10-5-8-14-7-3-4-9-15(14)16/h3-5,7-10,18H,2,6,11-13,22H2,1H3,(H,23,24)/t18-/m1/s1
• InChIKey: MYJOTWFUNDDCPY-GOSISDBHSA-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]pentan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pentan-1-one
• Synonyms: ((1R)-1-{[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}butyl)amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.985641
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13160631
• LogD (pH = 7.4): 1.744253
• Log P: 2.811187
• Molar Refractivity: 104.0498 cm^3
• Polarizability: 42.416668 Å^3
• Polar Surface Area: 75.01 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 3.58
• LOG S: -4.8
• Polar Surface Area: 75.01 Å^2