6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-2-one

• ChemBase ID: 619890
• Molecular Formular: C24H25FN4O3
• Molecular Mass: 436.4787032
• Monoisotopic Mass: 436.1910689
• SMILES: N1(C(=O)c2c[nH]nc2)CC(=O)N(CC(C1)OCc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C24H25FN4O3/c25-21-8-4-7-19(11-21)17-32-22-14-28(10-9-18-5-2-1-3-6-18)23(30)16-29(15-22)24(31)20-12-26-27-13-20/h1-8,11-13,22H,9-10,14-17H2,(H,26,27)
• InChIKey: NUXQZJZGQITZEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3-fluorobenzyl)oxy]-1-(2-phenylethyl)-4-(1H-pyrazol-4-ylcarbonyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.951326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4153569
• LogD (pH = 7.4): 2.4141812
• Log P: 2.415391
• Molar Refractivity: 119.2587 cm^3
• Polarizability: 44.75391 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.3
• LOG S: -3.8
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 7