N-(4-{[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)acetamide

• ChemBase ID: 634957
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1ccc(NC(=O)C)cc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H31N5O3/c1-20(33)28-23-9-7-22(8-10-23)17-30-12-11-25-24(19-30)26(27(34)31-13-15-35-16-14-31)29-32(25)18-21-5-3-2-4-6-21/h2-10H,11-19H2,1H3,(H,28,33)
• InChIKey: GYZVQOSDHYAGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.74040663
• LogD (pH = 7.4): 2.0871623
• Log P: 2.2256896
• Molar Refractivity: 148.4641 cm^3
• Polarizability: 51.21648 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.84
• LOG S: -4.6
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6