N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-3-fluoropyridine-4-carboxamide

• ChemBase ID: 457810
• Molecular Formular: C15H12ClFN4O
• Molecular Mass: 318.7333832
• Monoisotopic Mass: 318.06836692
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)c1c(F)cncc1
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCNC(=O)c1ccncc1F
• InChI: InChI=1S/C15H12ClFN4O/c16-9-1-2-12-13(7-9)21-14(20-12)4-6-19-15(22)10-3-5-18-8-11(10)17/h1-3,5,7-8H,4,6H2,(H,19,22)(H,20,21)
• InChIKey: KSQYZIFJHGGARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-3-fluoropyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-3-fluoropyridine-4-carboxamide
• Synonyms: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-3-fluoroisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.640553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7453667
• LogD (pH = 7.4): 1.8951998
• Log P: 1.8975469
• Molar Refractivity: 80.4469 cm^3
• Polarizability: 31.41748 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.3
• LOG S: -2.63
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4