2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 485272
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NC(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C20H22N6O2/c1-13-8-15(3)26(24-13)9-14(2)22-20(27)17-11-28-19(23-17)10-25-12-21-16-6-4-5-7-18(16)25/h4-8,11-12,14H,9-10H2,1-3H3,(H,22,27)
• InChIKey: LQESSMBWSUGIBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-ylmethyl)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-(1H-benzimidazol-1-ylmethyl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.06
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 1
• Log P: 2.06

JChem

• Molar Refractivity: 115.2697 cm^3
• Polarizability: 40.275177 Å^3
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.493345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3793855
• LogD (pH = 7.4): 1.6544446
• Log P: 1.6599652