1-{2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 579253
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCc1nc(n[nH]1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(n1)CCn1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C15H19N5O/c1-10(2)9-14-17-13(18-19-14)7-8-20-12-6-4-3-5-11(12)16-15(20)21/h3-6,10H,7-9H2,1-2H3,(H,16,21)(H,17,18,19)
• InChIKey: YBZRJNVPUVVNEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{2-[5-(2-methylpropyl)-2H-1,2,4-triazol-3-yl]ethyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[2-(3-isobutyl-1H-1,2,4-triazol-5-yl)ethyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.89392
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1854296
• LogD (pH = 7.4): 3.1723816
• Log P: 3.1857002
• Molar Refractivity: 83.0121 cm^3
• Polarizability: 30.257093 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.78
• LOG S: -3.66
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 5