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

• ChemBase ID: 820232
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c12c(nn(c1CCN(C2)Cc1oc(cc1)C)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(o1)C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C22H26N4O3/c1-16-7-8-18(29-16)14-25-10-9-20-19(15-25)21(24-26(20)11-12-27)22(28)23-13-17-5-3-2-4-6-17/h2-8,27H,9-15H2,1H3,(H,23,28)
• InChIKey: MINUZTMSSRXNMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.061022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21013293
• LogD (pH = 7.4): 1.4500469
• Log P: 1.5525097
• Molar Refractivity: 123.4628 cm^3
• Polarizability: 41.94712 Å^3
• Polar Surface Area: 83.53 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: 2.15
• LOG S: -4.36
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 7