2-ethyl-4-methyl-5-{3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-oxazole

• ChemBase ID: 594642
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: c1(C(=O)N2Cc3c([nH]nc3CCSC)CC2)c(nc(o1)CC)C
• Canonical SMILES: CSCCc1n[nH]c2c1CN(CC2)C(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C16H22N4O2S/c1-4-14-17-10(2)15(22-14)16(21)20-7-5-12-11(9-20)13(19-18-12)6-8-23-3/h4-9H2,1-3H3,(H,18,19)
• InChIKey: NTIRHKDVXYFEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-5-{3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-oxazole
• IUPAC Traditional name: 2-ethyl-4-methyl-5-{3-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-oxazole
• Synonyms: 5-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-3-[2-(methylthio)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.396315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0369748
• LogD (pH = 7.4): 1.0374541
• Log P: 1.0374602
• Molar Refractivity: 92.446 cm^3
• Polarizability: 34.260036 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -2.06
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5