3-phenyl-5-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole

• ChemBase ID: 663954
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(no1)c1ccccc1)C(C)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H21N5O/c1-12(2)17-14-10-23(9-8-15(14)20-21-17)11-16-19-18(22-24-16)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,20,21)
• InChIKey: CYGVRBMMZRULFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.730829
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4614007
• LogD (pH = 7.4): 3.3354464
• Log P: 3.3729537
• Molar Refractivity: 105.3453 cm^3
• Polarizability: 35.6385 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -2.72
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4