N-benzyl-1-(2-hydroxyethyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 732749
• Molecular Formular: C26H27N5O2
• Molecular Mass: 441.52488
• Monoisotopic Mass: 441.21647513
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccnc2c1cccc2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C26H27N5O2/c32-15-14-31-24-11-13-30(17-20-10-12-27-23-9-5-4-8-21(20)23)18-22(24)25(29-31)26(33)28-16-19-6-2-1-3-7-19/h1-10,12,32H,11,13-18H2,(H,28,33)
• InChIKey: YWRZLFJQECQQQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-(2-hydroxyethyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-benzyl-1-(2-hydroxyethyl)-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-benzyl-1-(2-hydroxyethyl)-5-(4-quinolinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.061032
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4646088
• LogD (pH = 7.4): 2.1003163
• Log P: 2.4503565
• Molar Refractivity: 139.8435 cm^3
• Polarizability: 49.92994 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.36
• LOG S: -4.96
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7