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

• ChemBase ID: 700842
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: c12nc(c3c(n(nc3)C)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1cnn(c1C)C)(C)C
• InChI: InChI=1S/C14H19N5O/c1-8-9(6-16-19(8)4)12-17-10-5-14(2,3)7-15-13(20)11(10)18-12/h6H,5,7H2,1-4H3,(H,15,20)(H,17,18)
• InChIKey: KHLMIONHFBLNHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.387122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9576553
• LogD (pH = 7.4): 0.9215209
• Log P: 0.95865864
• Molar Refractivity: 98.5824 cm^3
• Polarizability: 29.075354 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.17
• LOG S: -3.44
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 1