2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,8-naphthyridine

• ChemBase ID: 548139
• Molecular Formular: C13H11N5
• Molecular Mass: 237.25994
• Monoisotopic Mass: 237.10144538
• SMILES: n1c([nH]nc1C1CC1)c1nc2ncccc2cc1
• Canonical SMILES: c1ccc2c(n1)nc(cc2)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H11N5/c1-2-8-5-6-10(15-11(8)14-7-1)13-16-12(17-18-13)9-3-4-9/h1-2,5-7,9H,3-4H2,(H,16,17,18)
• InChIKey: OQJZKMOJJVTEAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,8-naphthyridine
• IUPAC Traditional name: 2-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-1,8-naphthyridine
• Synonyms: 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,8-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.275801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6104715
• LogD (pH = 7.4): 2.5585353
• Log P: 2.611184
• Molar Refractivity: 79.0099 cm^3
• Polarizability: 26.299994 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -1.61
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 2