5-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 559312
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: c12c(nn(c1CCN(C(=O)C1ON=C(C1)C)C2)CCCc1ccccc1)C(=O)O
• Canonical SMILES: CC1=NOC(C1)C(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H24N4O4/c1-14-12-18(29-23-14)20(26)24-11-9-17-16(13-24)19(21(27)28)22-25(17)10-5-8-15-6-3-2-4-7-15/h2-4,6-7,18H,5,8-13H2,1H3,(H,27,28)
• InChIKey: XFJKVAXRYHRHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-[(3-methyl-4,5-dihydroisoxazol-5-yl)carbonyl]-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7955709
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.19587606
• LogD (pH = 7.4): -1.3094049
• Log P: 1.4191276
• Molar Refractivity: 117.7509 cm^3
• Polarizability: 40.387856 Å^3
• Polar Surface Area: 97.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.36
• LOG S: -4.11
• Polar Surface Area: 97.02 Å^2
• Rotatable Bonds: 6