6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,4-diazepan-2-one

• ChemBase ID: 335362
• Molecular Formular: C27H26FN5O4
• Molecular Mass: 503.5248432
• Monoisotopic Mass: 503.19688256
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(=O)N(CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C27H26FN5O4/c1-36-21-9-7-19(8-10-21)14-31-15-22(37-18-20-5-2-3-6-24(20)28)16-32(17-25(31)34)27(35)23-13-30-33-12-4-11-29-26(23)33/h2-13,22H,14-18H2,1H3
• InChIKey: XWKFBNDFZWXJGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,4-diazepan-2-one
• Synonyms: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.388502
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3445978
• LogD (pH = 7.4): 2.3446014
• Log P: 2.3446014
• Molar Refractivity: 144.9951 cm^3
• Polarizability: 50.710037 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.08
• LOG S: -3.65
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 6