N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 858555
• Molecular Formular: C20H18FN5O
• Molecular Mass: 363.3882232
• Monoisotopic Mass: 363.14953844
• SMILES: n1c([nH]c2c1ccc(c2)F)CCNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H18FN5O/c21-16-5-6-17-18(12-16)25-19(24-17)7-9-22-20(27)15-4-1-3-14(11-15)13-26-10-2-8-23-26/h1-6,8,10-12H,7,9,13H2,(H,22,27)(H,24,25)
• InChIKey: KOSSKDHLBIUYNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.404677
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3967679
• LogD (pH = 7.4): 2.658706
• Log P: 2.6635077
• Molar Refractivity: 111.315 cm^3
• Polarizability: 38.563824 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: 2.21
• LOG S: -3.74
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6