N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase ID: 545005
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1c2n(nc1)ccn2C)C
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H18N6O2/c1-20-6-7-23-16(20)12(10-19-23)15(24)18-9-11-4-5-13-14(8-11)22(3)17(25)21(13)2/h4-8,10H,9H2,1-3H3,(H,18,24)
• InChIKey: PAJJTSYPUOUDFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC Traditional name: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• Synonyms: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.212123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1462933
• LogD (pH = 7.4): 1.1462929
• Log P: 1.1462935
• Molar Refractivity: 103.4076 cm^3
• Polarizability: 34.17673 Å^3
• Polar Surface Area: 74.88 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: 1.16
• LOG S: -2.65
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 3