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

• ChemBase ID: 497360
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: n1(nc(c(c1C)C1c2c(NC(=O)C1)cc(cc2OC)OC)C)C(C)(C)C
• Canonical SMILES: COc1cc(OC)c2c(c1)NC(=O)CC2c1c(C)nn(c1C)C(C)(C)C
• InChI: InChI=1S/C20H27N3O3/c1-11-18(12(2)23(22-11)20(3,4)5)14-10-17(24)21-15-8-13(25-6)9-16(26-7)19(14)15/h8-9,14H,10H2,1-7H3,(H,21,24)
• InChIKey: OVWFEGVJKXCVTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.102883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.432989
• LogD (pH = 7.4): 2.4348264
• Log P: 2.4348507
• Molar Refractivity: 114.2061 cm^3
• Polarizability: 38.56797 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -4.15
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4