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

• ChemBase ID: 467974
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: c1(c2nc3c([nH]2)CCCNC3=O)nn(c2c1cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(nn2C)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H17N5O/c1-9-5-6-12-10(8-9)13(20-21(12)2)15-18-11-4-3-7-17-16(22)14(11)19-15/h5-6,8H,3-4,7H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: KYYAJTWAQDKZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.484686
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9302826
• LogD (pH = 7.4): 1.7152432
• Log P: 1.9342732
• Molar Refractivity: 105.5599 cm^3
• Polarizability: 32.894947 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: 1.87
• LOG S: -2.95
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 1