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

• ChemBase ID: 794550
• Molecular Formular: C30H34FN5O4
• Molecular Mass: 547.6204632
• Monoisotopic Mass: 547.25948281
• SMILES: c1(n[nH]c2c1CCC2)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)c1n[nH]c3c1CCC3)CCc1ccc(cc1)F)c(n2)N(C)C
• InChI: InChI=1S/C30H34FN5O4/c1-35(2)29-19(15-22-24(32-29)16-25(38-3)28(40-5)27(22)39-4)17-36(14-13-18-9-11-20(31)12-10-18)30(37)26-21-7-6-8-23(21)33-34-26/h9-12,15-16H,6-8,13-14,17H2,1-5H3,(H,33,34)
• InChIKey: IPDDQHGCPJKLHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.921853
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.7627342
• LogD (pH = 7.4): 4.8977103
• Log P: 5.0005035
• Molar Refractivity: 153.4075 cm^3
• Polarizability: 57.975864 Å^3
• Polar Surface Area: 92.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.47
• LOG S: -6.97
• Polar Surface Area: 92.81 Å^2
• Rotatable Bonds: 6