N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase ID: 760551
• Molecular Formular: C17H15N7O
• Molecular Mass: 333.3473
• Monoisotopic Mass: 333.13380814
• SMILES: n1(c2nc(C(=O)NCCc3nc4c([nH]3)cccc4)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H15N7O/c25-17(14-6-3-7-16(23-14)24-10-19-20-11-24)18-9-8-15-21-12-4-1-2-5-13(12)22-15/h1-7,10-11H,8-9H2,(H,18,25)(H,21,22)
• InChIKey: OJJCLMMUFVNMCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805505
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7070128
• LogD (pH = 7.4): 0.92997384
• Log P: 0.9338209
• Molar Refractivity: 103.5318 cm^3
• Polarizability: 35.398083 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -2.04
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5