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

• ChemBase ID: 320734
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c12c([nH]c(n1)CCn1nnc3c1cccc3)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCn1nnc2c1cccc2)(C)C
• InChI: InChI=1S/C17H20N6O/c1-17(2)9-12-15(16(24)18-10-17)20-14(19-12)7-8-23-13-6-4-3-5-11(13)21-22-23/h3-6H,7-10H2,1-2H3,(H,18,24)(H,19,20)
• InChIKey: BFRZKVBDGOWRSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.779812
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7844682
• LogD (pH = 7.4): 1.7911403
• Log P: 1.7928317
• Molar Refractivity: 101.2828 cm^3
• Polarizability: 35.02118 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: 1.6
• LOG S: -2.93
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3