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

• ChemBase ID: 693185
• Molecular Formular: C26H28F2N4O3
• Molecular Mass: 482.5223264
• Monoisotopic Mass: 482.21294722
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1c(OC(F)F)cccc1)C(=O)N1CCOCC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1)F
• InChI: InChI=1S/C26H28F2N4O3/c27-26(28)35-23-9-5-4-8-20(23)17-30-11-10-22-21(18-30)24(25(33)31-12-14-34-15-13-31)29-32(22)16-19-6-2-1-3-7-19/h1-9,26H,10-18H2
• InChIKey: YIJPNSUXJKAXKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.954594
• LogD (pH = 7.4): 3.7287354
• Log P: 3.7570662
• Molar Refractivity: 140.0732 cm^3
• Polarizability: 48.30505 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.19
• LOG S: -4.3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 7