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

• ChemBase ID: 517614
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: C(=O)(C(Cn1nccc1)C)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C18H23FN4O/c1-15(14-23-11-2-8-20-23)18(24)22-10-3-9-21(12-13-22)17-6-4-16(19)5-7-17/h2,4-8,11,15H,3,9-10,12-14H2,1H3
• InChIKey: WCQRWBUJFVATHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2165256
• LogD (pH = 7.4): 2.2400904
• Log P: 2.2403991
• Molar Refractivity: 103.5659 cm^3
• Polarizability: 34.594994 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.07
• LOG S: -3.38
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4