6-[(2-fluorophenyl)methoxy]-4-(1-methyl-1H-pyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase ID: 854649
• Molecular Formular: C21H27FN4O3
• Molecular Mass: 402.4624832
• Monoisotopic Mass: 402.20671896
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2c(F)cccc2)CC(C)C)n(ncc1)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)c1ccnn1C)C
• InChI: InChI=1S/C21H27FN4O3/c1-15(2)10-25-11-17(29-14-16-6-4-5-7-18(16)22)12-26(13-20(25)27)21(28)19-8-9-23-24(19)3/h4-9,15,17H,10-14H2,1-3H3
• InChIKey: ANQVXVNYBPJYEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-fluorophenyl)methoxy]-4-(1-methyl-1H-pyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
• Synonyms: 6-[(2-fluorobenzyl)oxy]-1-isobutyl-4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.43161
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6902225
• LogD (pH = 7.4): 1.6902369
• Log P: 1.690237
• Molar Refractivity: 118.7288 cm^3
• Polarizability: 40.638927 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.71
• LOG S: -3.69
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5