N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase ID: 764437
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C17H18N4O4/c1-20-3-4-21-17(20)12(10-19-21)16(22)18-9-11-7-14-15(8-13(11)23-2)25-6-5-24-14/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,18,22)
• InChIKey: GUVKIWJETUYPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC Traditional name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• Synonyms: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.173686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2395922
• LogD (pH = 7.4): 1.2395918
• Log P: 1.2395924
• Molar Refractivity: 100.6596 cm^3
• Polarizability: 33.916565 Å^3
• Polar Surface Area: 79.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -3.19
• Polar Surface Area: 79.02 Å^2
• Rotatable Bonds: 4