N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 759508
• Molecular Formular: C20H18FN5O
• Molecular Mass: 363.3882232
• Monoisotopic Mass: 363.14953844
• SMILES: n1c2c([nH]c1CCCNC(=O)c1cc(n3nccc3)ccc1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCNC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H18FN5O/c21-15-7-8-17-18(13-15)25-19(24-17)6-2-9-22-20(27)14-4-1-5-16(12-14)26-11-3-10-23-26/h1,3-5,7-8,10-13H,2,6,9H2,(H,22,27)(H,24,25)
• InChIKey: YKCXBXAGMBKTCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-3-(pyrazol-1-yl)benzamide
• Synonyms: N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.91075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6444972
• LogD (pH = 7.4): 2.881486
• Log P: 2.8856542
• Molar Refractivity: 100.9157 cm^3
• Polarizability: 39.31865 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -4.23
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6