N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 820035
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)c1oc(cc1)Cn1nccc1)C
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H17N5O2/c1-12(17-21-14-5-2-3-6-15(14)22-17)20-18(24)16-8-7-13(25-16)11-23-10-4-9-19-23/h2-10,12H,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: SWKHGZCVSTYNEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• Synonyms: N-[1-(1H-benzimidazol-2-yl)ethyl]-5-(1H-pyrazol-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.401621
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7231398
• LogD (pH = 7.4): 1.8311826
• Log P: 1.8328052
• Molar Refractivity: 103.1615 cm^3
• Polarizability: 35.786133 Å^3
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -2.85
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 5