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

• ChemBase ID: 576985
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@@H](N)[C@@H](CC)C)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC[C@H]([C@@H](C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)N)C
• InChI: InChI=1S/C24H28N4O/c1-3-16(2)22(25)24(29)28-14-13-21-20(15-28)23(27-26-21)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,16,22H,3,13-15,25H2,1-2H3,(H,26,27)/t16-,22+/m1/s1
• InChIKey: HTSVUYBLLFRESJ-ZHRRBRCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-3-methyl-1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pentan-1-one
• IUPAC Traditional name: (2S,3R)-2-amino-3-methyl-1-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pentan-1-one
• Synonyms: (2S,3R)-1-(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-3-methyl-1-oxopentan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064806
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1187308
• LogD (pH = 7.4): 2.70674
• Log P: 3.8339083
• Molar Refractivity: 117.2074 cm^3
• Polarizability: 47.72164 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.35
• LOG S: -5.75
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 5