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

• ChemBase ID: 464460
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1c(n2ncnc2)cccc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1ccccc1n1cncn1)(C)C
• InChI: InChI=1S/C17H18N6O/c1-17(2)7-12-14(16(24)19-8-17)22-15(21-12)11-5-3-4-6-13(11)23-10-18-9-20-23/h3-6,9-10H,7-8H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: NVGOWFKECMFGHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.677815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7294999
• LogD (pH = 7.4): 1.7110012
• Log P: 1.7305361
• Molar Refractivity: 102.0651 cm^3
• Polarizability: 34.92379 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.47
• LOG S: -3.67
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 2