3-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase ID: 788742
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2c(n[nH]c2CC1)C(C)C
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C17H22N4O2/c1-10(2)15-12-9-21(8-7-13(12)18-19-15)17(22)16-11-5-3-4-6-14(11)23-20-16/h10H,3-9H2,1-2H3,(H,18,19)
• InChIKey: KNSDPSJXCSRRCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC Traditional name: 3-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole
• Synonyms: 3-isopropyl-5-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Polarizability: 32.312336 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.406934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.372233
• LogD (pH = 7.4): 2.3727133
• Log P: 2.3727193
• Molar Refractivity: 88.9039 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -2.98