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

• ChemBase ID: 725927
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c12nc(c3cn(nc3)C)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1cnn(c1)C
• InChI: InChI=1S/C18H19N5O2/c1-23-10-12(9-20-23)17-21-14-7-11(8-19-18(24)16(14)22-17)13-5-3-4-6-15(13)25-2/h3-6,9-11H,7-8H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: LUYNYBTVDITZMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.892822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3552489
• LogD (pH = 7.4): 1.3451716
• Log P: 1.3572291
• Molar Refractivity: 115.5928 cm^3
• Polarizability: 35.661846 Å^3
• Polar Surface Area: 84.83 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: 1.24
• LOG S: -4.16
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 3