N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 549718
• Molecular Formular: C27H24FN5O2
• Molecular Mass: 469.5101632
• Monoisotopic Mass: 469.19140325
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)c1ccc(n2nccc2)cc1)Cc1occc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)n1cccn1)Cc1ccco1)N(C)C
• InChI: InChI=1S/C27H24FN5O2/c1-31(2)26-21(15-20-6-9-22(28)16-25(20)30-26)17-32(18-24-5-3-14-35-24)27(34)19-7-10-23(11-8-19)33-13-4-12-29-33/h3-16H,17-18H2,1-2H3
• InChIKey: DUZMNTFGCWNWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-(pyrazol-1-yl)benzamide
• Synonyms: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)-4-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.74843
• LogD (pH = 7.4): 4.867352
• Log P: 4.8691077
• Molar Refractivity: 133.7874 cm^3
• Polarizability: 51.044197 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.84
• LOG S: -8.4
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6