3-(1H-pyrazol-1-ylmethyl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase ID: 617230
• Molecular Formular: C20H17N5O2
• Molecular Mass: 359.38128
• Monoisotopic Mass: 359.13822481
• SMILES: n1c(cc(o1)CNC(=O)c1cc(Cn2nccc2)ccc1)c1ncccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H17N5O2/c26-20(16-6-3-5-15(11-16)14-25-10-4-9-23-25)22-13-17-12-19(24-27-17)18-7-1-2-8-21-18/h1-12H,13-14H2,(H,22,26)
• InChIKey: PNOUDHVEMRFSJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-ylmethyl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC Traditional name: 3-(pyrazol-1-ylmethyl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}benzamide
• Synonyms: 3-(1H-pyrazol-1-ylmethyl)-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.55292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4100366
• LogD (pH = 7.4): 2.410167
• Log P: 2.4101686
• Molar Refractivity: 111.7165 cm^3
• Polarizability: 38.798836 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -3.25
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6