N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 526649
• Molecular Formular: C29H34FN5O4
• Molecular Mass: 535.6097632
• Monoisotopic Mass: 535.25948281
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CCc1ccc(F)cc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)c1cc(nn1C)C)CCc1ccc(cc1)F)c(n2)N(C)C
• InChI: InChI=1S/C29H34FN5O4/c1-18-14-24(34(4)32-18)29(36)35(13-12-19-8-10-21(30)11-9-19)17-20-15-22-23(31-28(20)33(2)3)16-25(37-5)27(39-7)26(22)38-6/h8-11,14-16H,12-13,17H2,1-7H3
• InChIKey: QTXUHVKZJGIVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide
• Synonyms: N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.7800357
• LogD (pH = 7.4): 3.9151263
• Log P: 4.0179214
• Molar Refractivity: 160.5518 cm^3
• Polarizability: 56.855186 Å^3
• Polar Surface Area: 81.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 5.02
• LOG S: -6.17
• Polar Surface Area: 81.95 Å^2
• Rotatable Bonds: 6