ethyl 5-(5-ethyl-1,2-oxazole-3-carbonyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 351521
• Molecular Formular: C21H25N5O4S
• Molecular Mass: 443.5193
• Monoisotopic Mass: 443.16272531
• SMILES: c12c(nn(c1CCN(C(=O)c1noc(c1)CC)C2)CCc1c(ncs1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1noc(c1)CC)CCc1scnc1C
• InChI: InChI=1S/C21H25N5O4S/c1-4-14-10-16(24-30-14)20(27)25-8-6-17-15(11-25)19(21(28)29-5-2)23-26(17)9-7-18-13(3)22-12-31-18/h10,12H,4-9,11H2,1-3H3
• InChIKey: LGPQCZNPLJINLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(5-ethyl-1,2-oxazole-3-carbonyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(5-ethyl-1,2-oxazole-3-carbonyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-[(5-ethyl-3-isoxazolyl)carbonyl]-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.107775
• LogD (pH = 7.4): 2.1090941
• Log P: 2.109111
• Molar Refractivity: 127.9509 cm^3
• Polarizability: 43.028683 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.5
• LOG S: -5.49
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 5