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

• ChemBase ID: 325536
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: c12c([nH]c(n1)CCn1nc(nc1C)C)CC(CNC2=O)(C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C15H22N6O/c1-9-17-10(2)21(20-9)6-5-12-18-11-7-15(3,4)8-16-14(22)13(11)19-12/h5-8H2,1-4H3,(H,16,22)(H,18,19)
• InChIKey: GHJXEQCJKRGNBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7811985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.70807934
• LogD (pH = 7.4): 0.7158148
• Log P: 0.717481
• Molar Refractivity: 95.2093 cm^3
• Polarizability: 31.073557 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.81
• LOG S: -2.1
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3