1-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 373975
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: N1(Cc2n(cnn2)C(C)C)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C1CCc2c(N1Cc1nncn1C(C)C)cccc2
• InChI: InChI=1S/C15H18N4O/c1-11(2)19-10-16-17-14(19)9-18-13-6-4-3-5-12(13)7-8-15(18)20/h3-6,10-11H,7-9H2,1-2H3
• InChIKey: PPOVVGHXKFTAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 1-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydroquinolin-2-one
• Synonyms: 1-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0963504
• LogD (pH = 7.4): 1.0964605
• Log P: 1.0964619
• Molar Refractivity: 78.4765 cm^3
• Polarizability: 29.131453 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: 1.96
• LOG S: -2.85
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3