N-[1-({[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-fluorobenzamide

• ChemBase ID: 506445
• Molecular Formular: C27H31FN4O3
• Molecular Mass: 478.5584432
• Monoisotopic Mass: 478.23801909
• SMILES: C(=O)(c1c(F)cccc1)Nc1cn(nc1)CC(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccccc1F)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C27H31FN4O3/c1-26(2)19-27(13-15-35-26,20-8-4-3-5-9-20)12-14-29-24(33)18-32-17-21(16-30-32)31-25(34)22-10-6-7-11-23(22)28/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,29,33)(H,31,34)
• InChIKey: TYQVDGDVUHRZGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-fluorobenzamide
• IUPAC Traditional name: N-[1-({[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]-2-fluorobenzamide
• Synonyms: N-[1-(2-{[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.037574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.449797
• LogD (pH = 7.4): 3.449813
• Log P: 3.4498138
• Molar Refractivity: 145.1134 cm^3
• Polarizability: 50.43817 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.26
• LOG S: -6.33
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8