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

• ChemBase ID: 639589
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: c12c([nH]c(n1)Cn1nc(c(c1C)C)C)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)Cn1nc(c(c1C)C)C)(C)C
• InChI: InChI=1S/C16H23N5O/c1-9-10(2)20-21(11(9)3)7-13-18-12-6-16(4,5)8-17-15(22)14(12)19-13/h6-8H2,1-5H3,(H,17,22)(H,18,19)
• InChIKey: DEDXWCLSKXUHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.232749
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3715788
• LogD (pH = 7.4): 1.370706
• Log P: 1.3763195
• Molar Refractivity: 97.0531 cm^3
• Polarizability: 31.928661 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.4
• LOG S: -2.59
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2