2-(1H-1,3-benzodiazol-1-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]propanamide

• ChemBase ID: 665594
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCCCn1ncnc1)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCCCn1cncn1
• InChI: InChI=1S/C15H18N6O/c1-12(21-11-18-13-5-2-3-6-14(13)21)15(22)17-7-4-8-20-10-16-9-19-20/h2-3,5-6,9-12H,4,7-8H2,1H3,(H,17,22)
• InChIKey: FKRKGBUHVHVGPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]propanamide
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide
• Synonyms: 2-(1H-benzimidazol-1-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.045496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2846421
• LogD (pH = 7.4): 0.5445742
• Log P: 0.5496821
• Molar Refractivity: 94.1945 cm^3
• Polarizability: 32.418392 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -2.27
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6