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

• ChemBase ID: 835448
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: n1c(c2c(nc3c(c2)cccc3)OC)[nH]nc1C1CC1
• Canonical SMILES: COc1nc2ccccc2cc1c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H14N4O/c1-20-15-11(8-10-4-2-3-5-12(10)16-15)14-17-13(18-19-14)9-6-7-9/h2-5,8-9H,6-7H2,1H3,(H,17,18,19)
• InChIKey: XTEBWNPDRKNUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.699803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5002868
• LogD (pH = 7.4): 3.4799795
• Log P: 3.500616
• Molar Refractivity: 86.7427 cm^3
• Polarizability: 30.394835 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -3.07
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3