5-(2-methoxy-2-phenylacetyl)-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 549486
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: c12c(nn(c1CCN(C(=O)C(c1ccccc1)OC)C2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)C(c1ccccc1)OC)C
• InChI: InChI=1S/C21H28N4O4/c1-24-17-10-12-25(21(27)19(29-3)15-8-5-4-6-9-15)14-16(17)18(23-24)20(26)22-11-7-13-28-2/h4-6,8-9,19H,7,10-14H2,1-3H3,(H,22,26)
• InChIKey: LTNPGGQPKVZBBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxy-2-phenylacetyl)-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(2-methoxy-2-phenylacetyl)-N-(3-methoxypropyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-[methoxy(phenyl)acetyl]-N-(3-methoxypropyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0036955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.53604317
• LogD (pH = 7.4): 0.5360438
• Log P: 0.53604394
• Molar Refractivity: 121.3961 cm^3
• Polarizability: 41.640278 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.7
• LOG S: -4.03
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6