1-(2-ethoxyethyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 352584
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1cn(nc1)C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H23N5O3/c1-4-26-8-7-23-16-6-5-14(9-15(16)20-18(23)25)17(24)21(2)11-13-10-19-22(3)12-13/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,20,25)
• InChIKey: AITQAAGRKZHSFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-ethoxyethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-ethoxyethyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.74454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9504864
• LogD (pH = 7.4): 0.9505639
• Log P: 0.95056677
• Molar Refractivity: 111.2906 cm^3
• Polarizability: 36.538555 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.31
• LOG S: -3.38
• Polar Surface Area: 85.15 Å^2
• Rotatable Bonds: 7