6-[(4-fluorophenyl)methoxy]-1-(propan-2-yl)-4-[4-(1H-pyrazol-1-yl)benzoyl]-1,4-diazepan-2-one

• ChemBase ID: 316003
• Molecular Formular: C25H27FN4O3
• Molecular Mass: 450.5052832
• Monoisotopic Mass: 450.20671896
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)CC(=O)N(CC(C1)OCc1ccc(F)cc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)COC1CN(CC(=O)N(C1)C(C)C)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C25H27FN4O3/c1-18(2)29-15-23(33-17-19-4-8-21(26)9-5-19)14-28(16-24(29)31)25(32)20-6-10-22(11-7-20)30-13-3-12-27-30/h3-13,18,23H,14-17H2,1-2H3
• InChIKey: CLNVSJTXAOIZMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-fluorophenyl)methoxy]-1-(propan-2-yl)-4-[4-(1H-pyrazol-1-yl)benzoyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(4-fluorophenyl)methoxy]-1-isopropyl-4-[4-(pyrazol-1-yl)benzoyl]-1,4-diazepan-2-one
• Synonyms: 6-[(4-fluorobenzyl)oxy]-1-isopropyl-4-[4-(1H-pyrazol-1-yl)benzoyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.407639
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.957217
• LogD (pH = 7.4): 2.9572735
• Log P: 2.9572742
• Molar Refractivity: 123.7328 cm^3
• Polarizability: 47.24097 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: 4.99
• LOG S: -4.58
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5