N-(1H-1,3-benzodiazol-2-yl)-2-{3-[3-(1-methyl-1H-imidazol-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 576201
• Molecular Formular: C22H19N7O
• Molecular Mass: 397.43256
• Monoisotopic Mass: 397.16510826
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)Cn1nc(cc1)c1cc(c2n(ccn2)C)ccc1
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)Cn1ccc(n1)c1cccc(c1)c1nccn1C
• InChI: InChI=1S/C22H19N7O/c1-28-12-10-23-21(28)16-6-4-5-15(13-16)17-9-11-29(27-17)14-20(30)26-22-24-18-7-2-3-8-19(18)25-22/h2-13H,14H2,1H3,(H2,24,25,26,30)
• InChIKey: RCXQTKWDTZMXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{3-[3-(1-methyl-1H-imidazol-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{3-[3-(1-methylimidazol-2-yl)phenyl]pyrazol-1-yl}acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-{3-[3-(1-methyl-1H-imidazol-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.503418
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.846456
• LogD (pH = 7.4): 3.4219809
• Log P: 3.4469512
• Molar Refractivity: 135.4244 cm^3
• Polarizability: 45.75856 Å^3
• Polar Surface Area: 93.42 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: 3.51
• LOG S: -5.1
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 5