3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase ID: 549638
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1nc(no1)c1occc1)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H21N5O3/c1-11(2)17-12-10-23(8-7-13(12)20-21-17)16(24)6-5-15-19-18(22-26-15)14-4-3-9-25-14/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,21)
• InChIKey: FXQWIBHYTAWYKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC Traditional name: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• Synonyms: 5-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3-isopropyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4070635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0121968
• LogD (pH = 7.4): 2.0126772
• Log P: 2.0126834
• Molar Refractivity: 106.8161 cm^3
• Polarizability: 36.020206 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.41
• LOG S: -2.13
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 5