2-methoxy-3-{1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-imidazol-2-yl}quinoline

• ChemBase ID: 483466
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: c1(c2n(Cc3n(cnn3)CCC)ccn2)c(nc2c(c1)cccc2)OC
• Canonical SMILES: CCCn1cnnc1Cn1ccnc1c1cc2ccccc2nc1OC
• InChI: InChI=1S/C19H20N6O/c1-3-9-25-13-21-23-17(25)12-24-10-8-20-18(24)15-11-14-6-4-5-7-16(14)22-19(15)26-2/h4-8,10-11,13H,3,9,12H2,1-2H3
• InChIKey: YXOCAYCMVWCIME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-{1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-imidazol-2-yl}quinoline
• IUPAC Traditional name: 2-methoxy-3-{1-[(4-propyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl}quinoline
• Synonyms: 2-methoxy-3-{1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-imidazol-2-yl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2083032
• LogD (pH = 7.4): 2.5131161
• Log P: 2.5193872
• Molar Refractivity: 110.989 cm^3
• Polarizability: 39.290634 Å^3
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.44
• LOG S: -3.82
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 6