1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 775845
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: N1(C(CN(C(=O)c2cn(nc2)CC)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4O2/c1-4-25-13-17(11-23-25)21(28)24-10-9-20(27)26(19(14-24)15(2)3)12-16-5-7-18(22)8-6-16/h5-8,11,13,15,19H,4,9-10,12,14H2,1-3H3
• InChIKey: KVVMOBZGVVIWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(1-ethylpyrazole-4-carbonyl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• Synonyms: 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.411019
• LogD (pH = 7.4): 2.411032
• Log P: 2.4110322
• Molar Refractivity: 117.2558 cm^3
• Polarizability: 39.913662 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.76
• LOG S: -3.52
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5