3-{2-[3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 479877
• Molecular Formular: C19H18N4O2S
• Molecular Mass: 366.43682
• Monoisotopic Mass: 366.11504684
• SMILES: c12c(n[nH]c1CCN(C2)CCn1c(=O)oc2c1cccc2)c1sccc1
• Canonical SMILES: O=c1oc2c(n1CCN1CCc3c(C1)c(n[nH]3)c1cccs1)cccc2
• InChI: InChI=1S/C19H18N4O2S/c24-19-23(15-4-1-2-5-16(15)25-19)10-9-22-8-7-14-13(12-22)18(21-20-14)17-6-3-11-26-17/h1-6,11H,7-10,12H2,(H,20,21)
• InChIKey: RGNNZQKWYRXHRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.939737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80922735
• LogD (pH = 7.4): 2.4396975
• Log P: 2.7844062
• Molar Refractivity: 100.6508 cm^3
• Polarizability: 39.24575 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -3.58
• Polar Surface Area: 67.06 Å^2
• Rotatable Bonds: 4