2-(3,5-dimethyl-1H-pyrazol-4-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 782194
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: c12nc(c3c([nH]nc3C)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1c(C)n[nH]c1C)(C)C
• InChI: InChI=1S/C14H19N5O/c1-7-10(8(2)19-18-7)12-16-9-5-14(3,4)6-15-13(20)11(9)17-12/h5-6H2,1-4H3,(H,15,20)(H,16,17)(H,18,19)
• InChIKey: UBNYKDXZSHOVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-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-(3,5-dimethyl-1H-pyrazol-4-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(3,5-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: 8.353639
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9643023
• LogD (pH = 7.4): 0.9263985
• Log P: 0.9663527
• Molar Refractivity: 87.9579 cm^3
• Polarizability: 29.076166 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.12
• LOG S: -2.15
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 1