4-(5-{[2-(difluoromethoxy)phenyl]methyl}-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine

• ChemBase ID: 366352
• Molecular Formular: C25H27F2N5O3
• Molecular Mass: 483.5103864
• Monoisotopic Mass: 483.20819619
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)Cc1c(OC(F)F)cccc1)C(=O)N1CCOCC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCOCC1)F
• InChI: InChI=1S/C25H27F2N5O3/c26-25(27)35-22-7-2-1-5-18(22)15-30-10-8-21-20(17-30)23(24(33)31-11-13-34-14-12-31)29-32(21)16-19-6-3-4-9-28-19/h1-7,9,25H,8,10-17H2
• InChIKey: JQTUACLTRDRSGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[2-(difluoromethoxy)phenyl]methyl}-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine
• IUPAC Traditional name: 4-(5-{[2-(difluoromethoxy)phenyl]methyl}-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine
• Synonyms: 5-[2-(difluoromethoxy)benzyl]-3-(4-morpholinylcarbonyl)-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8117476
• LogD (pH = 7.4): 2.5945327
• Log P: 2.6208658
• Molar Refractivity: 137.3941 cm^3
• Polarizability: 47.44797 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.69
• LOG S: -3.76
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 7