4-(2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)morpholine

• ChemBase ID: 623407
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C17H20N4O2/c22-17(21-6-5-15-13(12-21)11-18-19-15)14-3-1-2-4-16(14)20-7-9-23-10-8-20/h1-4,11H,5-10,12H2,(H,18,19)
• InChIKey: DTWIXTMPEIHBBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)morpholine
• IUPAC Traditional name: 4-(2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)morpholine
• Synonyms: 5-(2-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.643558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2590961
• LogD (pH = 7.4): 1.2591498
• Log P: 1.2591507
• Molar Refractivity: 89.4647 cm^3
• Polarizability: 32.83717 Å^3
• Polar Surface Area: 61.46 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: -0.63
• LOG S: -2.25
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 2