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

• ChemBase ID: 673237
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nc3c(c2)CCC3)OC)C1)c1noc(c1)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCc2c(C1)c(n[nH]2)c1noc(c1)C
• InChI: InChI=1S/C20H21N5O3/c1-11-8-17(24-28-11)18-14-10-25(7-6-16(14)22-23-18)20(26)13-9-12-4-3-5-15(12)21-19(13)27-2/h8-9H,3-7,10H2,1-2H3,(H,22,23)
• InChIKey: AUAOGAKRJIRIDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.147864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1142957
• LogD (pH = 7.4): 2.1147492
• Log P: 2.1148317
• Molar Refractivity: 104.5884 cm^3
• Polarizability: 39.35752 Å^3
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.42
• LOG S: -4.04
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 3