7,7-dimethyl-2-[2-(1H-pyrazol-1-yl)phenyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 473157
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1c(n2nccc2)cccc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1ccccc1n1cccn1)(C)C
• InChI: InChI=1S/C18H19N5O/c1-18(2)10-13-15(17(24)19-11-18)22-16(21-13)12-6-3-4-7-14(12)23-9-5-8-20-23/h3-9H,10-11H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: SXVAVKLFZXPNQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-2-[2-(1H-pyrazol-1-yl)phenyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 7,7-dimethyl-2-[2-(pyrazol-1-yl)phenyl]-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 7,7-dimethyl-2-[2-(1H-pyrazol-1-yl)phenyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.691351
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.416052
• LogD (pH = 7.4): 2.3981037
• Log P: 2.4170558
• Molar Refractivity: 102.891 cm^3
• Polarizability: 35.809547 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.1
• LOG S: -4.19
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2