7-(4-fluorophenyl)-2-[2-(pyrrolidin-1-yl)ethyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 686955
• Molecular Formular: C19H23FN4O
• Molecular Mass: 342.4105232
• Monoisotopic Mass: 342.1855896
• SMILES: c12c([nH]c(n1)CCN1CCCC1)CC(CNC2=O)c1ccc(cc1)F
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCN1CCCC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O/c20-15-5-3-13(4-6-15)14-11-16-18(19(25)21-12-14)23-17(22-16)7-10-24-8-1-2-9-24/h3-6,14H,1-2,7-12H2,(H,21,25)(H,22,23)
• InChIKey: ZGPBIBXUMKMZBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-fluorophenyl)-2-[2-(pyrrolidin-1-yl)ethyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 7-(4-fluorophenyl)-2-[2-(pyrrolidin-1-yl)ethyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 7-(4-fluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.367714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2975819
• LogD (pH = 7.4): 0.34105682
• Log P: 1.7040848
• Molar Refractivity: 95.4511 cm^3
• Polarizability: 35.735527 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.02
• LOG S: -3.42
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4