N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase ID: 779976
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C17H18N4O2/c1-20-7-8-21-17(20)14(10-19-21)16(22)18-11-15-13-5-3-2-4-12(13)6-9-23-15/h2-5,7-8,10,15H,6,9,11H2,1H3,(H,18,22)
• InChIKey: KEUVQINFBBMXBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.217703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9368111
• LogD (pH = 7.4): 1.9368107
• Log P: 1.9368113
• Molar Refractivity: 97.2623 cm^3
• Polarizability: 32.43932 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.6
• LOG S: -2.82
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3