4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-[3-(1H-pyrazol-1-yl)propyl]-1,4-diazepan-5-one

• ChemBase ID: 597381
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCCn1nccc1)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCn2cccn2)CCC(=O)N1Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H29FN4O/c1-17(2)20-16-24(11-4-13-25-12-3-10-23-25)14-9-21(27)26(20)15-18-5-7-19(22)8-6-18/h3,5-8,10,12,17,20H,4,9,11,13-16H2,1-2H3
• InChIKey: RZAWPCVCAGKSHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3175213
• LogD (pH = 7.4): 1.3162937
• Log P: 2.834836
• Molar Refractivity: 116.5199 cm^3
• Polarizability: 40.406292 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.21
• LOG S: -4.66
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7