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

• ChemBase ID: 342335
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c12c([nH]c(n1)Cn1nc(c(c1C)C)C)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C21H25N5O2/c1-12-13(2)25-26(14(12)3)11-19-23-17-9-15(10-22-21(27)20(17)24-19)16-7-5-6-8-18(16)28-4/h5-8,15H,9-11H2,1-4H3,(H,22,27)(H,23,24)
• InChIKey: ZVGWVKKDZNKTDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methoxyphenyl)-2-[(trimethyl-1H-pyrazol-1-yl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 7-(2-methoxyphenyl)-2-[(trimethylpyrazol-1-yl)methyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 7-(2-methoxyphenyl)-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: 9.799616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.962157
• LogD (pH = 7.4): 1.9727803
• Log P: 1.9744513
• Molar Refractivity: 119.2132 cm^3
• Polarizability: 40.274704 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -3.19
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 4