4-(5-tert-butyl-1H-pyrazol-3-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 340250
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: c12C(c3n[nH]c(c3)C(C)(C)C)CC(=O)Nc2cc(c(c1OC)OC)OC
• Canonical SMILES: COc1cc2NC(=O)CC(c2c(c1OC)OC)c1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H25N3O4/c1-19(2,3)14-9-11(21-22-14)10-7-15(23)20-12-8-13(24-4)17(25-5)18(26-6)16(10)12/h8-10H,7H2,1-6H3,(H,20,23)(H,21,22)
• InChIKey: ZMVVEAGVXBUHEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-tert-butyl-1H-pyrazol-3-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(5-tert-butyl-1H-pyrazol-3-yl)-5,6,7-trimethoxy-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-(5-tert-butyl-1H-pyrazol-3-yl)-5,6,7-trimethoxy-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.371601
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3634026
• LogD (pH = 7.4): 2.3635504
• Log P: 2.3635526
• Molar Refractivity: 100.052 cm^3
• Polarizability: 37.586227 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.68
• LOG S: -3.25
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 5