3-(1-benzyl-1H-1,2,4-triazol-5-yl)-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 340032
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)c1n(ncn1)Cc1ccccc1
• Canonical SMILES: Cn1c2CCCCc2cc(c1=O)c1ncnn1Cc1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-22-17-10-6-5-9-15(17)11-16(19(22)24)18-20-13-21-23(18)12-14-7-3-2-4-8-14/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3
• InChIKey: NPQJIABVTRBTSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-1H-1,2,4-triazol-5-yl)-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 3-(2-benzyl-1,2,4-triazol-3-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
• Synonyms: 3-(1-benzyl-1H-1,2,4-triazol-5-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.700783
• LogD (pH = 7.4): 2.7007833
• Log P: 2.7007833
• Molar Refractivity: 106.9853 cm^3
• Polarizability: 35.363876 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.71
• LOG S: -3.85
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 3