N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase ID: 511636
• Molecular Formular: C14H15FN6O
• Molecular Mass: 302.3069032
• Monoisotopic Mass: 302.12913735
• SMILES: n1c([nH]c2c1cc(cc2)F)CNC(=O)CCCn1ncnc1
• Canonical SMILES: O=C(NCc1nc2c([nH]1)ccc(c2)F)CCCn1cncn1
• InChI: InChI=1S/C14H15FN6O/c15-10-3-4-11-12(6-10)20-13(19-11)7-17-14(22)2-1-5-21-9-16-8-18-21/h3-4,6,8-9H,1-2,5,7H2,(H,17,22)(H,19,20)
• InChIKey: GRNYAIOLMPXYAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC Traditional name: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-(1,2,4-triazol-1-yl)butanamide
• Synonyms: N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.514139
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23309089
• LogD (pH = 7.4): 0.3596452
• Log P: 0.36157662
• Molar Refractivity: 89.4599 cm^3
• Polarizability: 30.270561 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.02
• LOG S: -2.7
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6