N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 639649
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C15H17N5O2/c1-9(2)20-8-11(7-17-20)14(21)16-6-10-3-4-12-13(5-10)19-15(22)18-12/h3-5,7-9H,6H2,1-2H3,(H,16,21)(H2,18,19,22)
• InChIKey: UHVAWSDCRABUBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]pyrazole-4-carboxamide
• Synonyms: 1-isopropyl-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.620765
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1454296
• LogD (pH = 7.4): 1.1454393
• Log P: 1.1454419
• Molar Refractivity: 96.6533 cm^3
• Polarizability: 30.323097 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.33
• LOG S: -3.75
• Polar Surface Area: 95.57 Å^2
• Rotatable Bonds: 3