1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 827081
• Molecular Formular: C22H31FN4O
• Molecular Mass: 386.5061432
• Monoisotopic Mass: 386.24818985
• SMILES: N1(C(CN(C(=O)CCCn2nccc2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)CCCn1cccn1)C
• InChI: InChI=1S/C22H31FN4O/c1-18(2)21-17-26(22(28)6-3-14-27-15-4-11-24-27)13-5-12-25(21)16-19-7-9-20(23)10-8-19/h4,7-11,15,18,21H,3,5-6,12-14,16-17H2,1-2H3
• InChIKey: UQTSHISSGJHMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-4-(pyrazol-1-yl)butan-1-one
• Synonyms: 1-(4-fluorobenzyl)-2-isopropyl-4-[4-(1H-pyrazol-1-yl)butanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4454619
• LogD (pH = 7.4): 2.219143
• Log P: 3.1234972
• Molar Refractivity: 121.2749 cm^3
• Polarizability: 42.325356 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: 3.39
• LOG S: -4.91
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7