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

• ChemBase ID: 515618
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c12c([nH]c(n1)CCn1ncc3c1cccc3)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCn1ncc2c1cccc2)(C)C
• InChI: InChI=1S/C18H21N5O/c1-18(2)9-13-16(17(24)19-11-18)22-15(21-13)7-8-23-14-6-4-3-5-12(14)10-20-23/h3-6,10H,7-9,11H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: MXQBZACVPSPTMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.784287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7794023
• LogD (pH = 7.4): 1.7861809
• Log P: 1.7878572
• Molar Refractivity: 103.2978 cm^3
• Polarizability: 35.888775 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -3.42
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3