N-cyclopropyl-1,3-dimethyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 692474
• Molecular Formular: C29H32N4O4
• Molecular Mass: 500.58878
• Monoisotopic Mass: 500.24235552
• SMILES: c1(C(=O)N(Cc2c(nc3c(c(c(c(c3)OC)OC)OC)c2)c2c(C)cccc2)C2CC2)n(nc(c1)C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)c1cc(nn1C)C)C1CC1)c(n2)c1ccccc1C
• InChI: InChI=1S/C29H32N4O4/c1-17-9-7-8-10-21(17)26-19(14-22-23(30-26)15-25(35-4)28(37-6)27(22)36-5)16-33(20-11-12-20)29(34)24-13-18(2)31-32(24)3/h7-10,13-15,20H,11-12,16H2,1-6H3
• InChIKey: LJDLEXDTHPIMDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1,3-dimethyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-cyclopropyl-2,5-dimethyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}pyrazole-3-carboxamide
• Synonyms: N-cyclopropyl-1,3-dimethyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)-3-quinolinyl]methyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.1175942
• LogD (pH = 7.4): 4.17092
• Log P: 4.171645
• Molar Refractivity: 153.2423 cm^3
• Polarizability: 56.614574 Å^3
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.01
• LOG S: -4.69
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 5