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

• ChemBase ID: 663340
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c12c([nH]c(n1)Cc1c(n(nc1C)CC)C)CC(CNC2=O)(C)C
• Canonical SMILES: CCn1nc(c(c1C)Cc1[nH]c2c(n1)C(=O)NCC(C2)(C)C)C
• InChI: InChI=1S/C17H25N5O/c1-6-22-11(3)12(10(2)21-22)7-14-19-13-8-17(4,5)9-18-16(23)15(13)20-14/h6-9H2,1-5H3,(H,18,23)(H,19,20)
• InChIKey: KHWNBTPCNMIMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.520997
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3720727
• LogD (pH = 7.4): 1.3765064
• Log P: 1.3794711
• Molar Refractivity: 101.9835 cm^3
• Polarizability: 33.76333 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: 1.73
• LOG S: -2.98
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3