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

• ChemBase ID: 520383
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H18N4O2/c1-20-6-7-21-17(20)14(11-19-21)16(22)18-10-12-4-5-15-13(9-12)3-2-8-23-15/h4-7,9,11H,2-3,8,10H2,1H3,(H,18,22)
• InChIKey: UXHZMWCGXVYXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.253247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.210917
• LogD (pH = 7.4): 2.2109165
• Log P: 2.210917
• Molar Refractivity: 97.6128 cm^3
• Polarizability: 32.426956 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: 2.3
• LOG S: -3.42
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3