4-[1-(3-phenylpropyl)-5-(5-propyl-1,2-oxazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase ID: 338196
• Molecular Formular: C27H33N5O4
• Molecular Mass: 491.58202
• Monoisotopic Mass: 491.25325456
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C(=O)c1noc(c1)CCC)C2)C(=O)N1CCOCC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H33N5O4/c1-2-7-21-18-23(29-36-21)26(33)31-13-11-24-22(19-31)25(27(34)30-14-16-35-17-15-30)28-32(24)12-6-10-20-8-4-3-5-9-20/h3-5,8-9,18H,2,6-7,10-17,19H2,1H3
• InChIKey: QWNDFRKAQGDFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-phenylpropyl)-5-(5-propyl-1,2-oxazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC Traditional name: 4-[1-(3-phenylpropyl)-5-(5-propyl-1,2-oxazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• Synonyms: 3-(4-morpholinylcarbonyl)-1-(3-phenylpropyl)-5-[(5-propyl-3-isoxazolyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9948523
• LogD (pH = 7.4): 2.994853
• Log P: 2.994853
• Molar Refractivity: 148.6309 cm^3
• Polarizability: 50.974445 Å^3
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.41
• LOG S: -5.84
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 6