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

• ChemBase ID: 319066
• Molecular Formular: C25H27ClN4O3S
• Molecular Mass: 499.02488
• Monoisotopic Mass: 498.14923942
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C(=O)c1c(ccs1)Cl)C2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1sccc1Cl)CCCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C25H27ClN4O3S/c26-20-9-16-34-23(20)25(32)29-11-8-21-19(17-29)22(24(31)28-12-14-33-15-13-28)27-30(21)10-4-7-18-5-2-1-3-6-18/h1-3,5-6,9,16H,4,7-8,10-15,17H2
• InChIKey: UBCGTZCGTIHOEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5947304
• LogD (pH = 7.4): 3.5947309
• Log P: 3.5947309
• Molar Refractivity: 144.9809 cm^3
• Polarizability: 50.124447 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.35
• LOG S: -6.06
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6