4-{[5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine

• ChemBase ID: 672149
• Molecular Formular: C28H28N6O3
• Molecular Mass: 496.56032
• Monoisotopic Mass: 496.22228879
• SMILES: c1(c2c(n(n1)Cc1ccncc1)CCN(C(=O)c1c(noc1C)c1ccccc1)C2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1c(C)onc1c1ccccc1)Cc1ccncc1)N1CCCC1
• InChI: InChI=1S/C28H28N6O3/c1-19-24(25(31-37-19)21-7-3-2-4-8-21)27(35)33-16-11-23-22(18-33)26(28(36)32-14-5-6-15-32)30-34(23)17-20-9-12-29-13-10-20/h2-4,7-10,12-13H,5-6,11,14-18H2,1H3
• InChIKey: IKEWBGMBVZQDOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine
• IUPAC Traditional name: 4-{[5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine
• Synonyms: 5-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-1-(4-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1757305
• LogD (pH = 7.4): 2.3455658
• Log P: 2.348383
• Molar Refractivity: 151.5957 cm^3
• Polarizability: 52.99855 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.71
• LOG S: -5.41
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 5