2-[3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1,3-benzoxazole

• ChemBase ID: 411592
• Molecular Formular: C17H14N4OS
• Molecular Mass: 322.38426
• Monoisotopic Mass: 322.08883209
• SMILES: c12c(n[nH]c1CCN(c1nc3c(o1)cccc3)C2)c1sccc1
• Canonical SMILES: c1csc(c1)c1n[nH]c2c1CN(CC2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C17H14N4OS/c1-2-5-14-13(4-1)18-17(22-14)21-8-7-12-11(10-21)16(20-19-12)15-6-3-9-23-15/h1-6,9H,7-8,10H2,(H,19,20)
• InChIKey: IHTZPRZNYFTPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[3-(thiophen-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1,3-benzoxazole
• Synonyms: 5-(1,3-benzoxazol-2-yl)-3-(2-thienyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.925853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6821733
• LogD (pH = 7.4): 3.6822274
• Log P: 3.6822283
• Molar Refractivity: 89.8766 cm^3
• Polarizability: 35.69329 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.29
• LOG S: -5.21
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 2