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

• ChemBase ID: 601356
• Molecular Formular: C17H15N7O
• Molecular Mass: 333.3473
• Monoisotopic Mass: 333.13380814
• SMILES: n1(c2ncc(C(=O)NCCc3nc4c([nH]3)cccc4)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H15N7O/c25-17(12-5-6-16(19-9-12)24-10-20-21-11-24)18-8-7-15-22-13-3-1-2-4-14(13)23-15/h1-6,9-11H,7-8H2,(H,18,25)(H,22,23)
• InChIKey: YSOVHZJESUPFBM-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-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.804724
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3208463
• LogD (pH = 7.4): 0.5441195
• Log P: 0.5479706
• Molar Refractivity: 103.9038 cm^3
• Polarizability: 35.39283 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: 0.7
• LOG S: -2.23
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5