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

• ChemBase ID: 377612
• Molecular Formular: C22H31FN4O
• Molecular Mass: 386.5061432
• Monoisotopic Mass: 386.24818985
• SMILES: N1(C(CN(C(=O)CCCc2c[nH]nc2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)CCCc1c[nH]nc1)C
• InChI: InChI=1S/C22H31FN4O/c1-17(2)21-16-27(22(28)6-3-5-19-13-24-25-14-19)12-4-11-26(21)15-18-7-9-20(23)10-8-18/h7-10,13-14,17,21H,3-6,11-12,15-16H2,1-2H3,(H,24,25)
• InChIKey: VDPTVTJOUJQSFV-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-4-yl)butan-1-one
• IUPAC Traditional name: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: 1-(4-fluorobenzyl)-2-isopropyl-4-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.318201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8450067
• LogD (pH = 7.4): 2.618695
• Log P: 3.5230496
• Molar Refractivity: 111.0295 cm^3
• Polarizability: 42.3241 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.64
• LOG S: -5.13
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7