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

• ChemBase ID: 621906
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c12nc(c3c(nn(c3)C)C)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1cn(nc1C)C
• InChI: InChI=1S/C19H21N5O2/c1-11-14(10-24(2)23-11)18-21-15-8-12(9-20-19(25)17(15)22-18)13-6-4-5-7-16(13)26-3/h4-7,10,12H,8-9H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: VNQZXHOJXAUTMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.852776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4864918
• LogD (pH = 7.4): 1.4754002
• Log P: 1.4885993
• Molar Refractivity: 120.1843 cm^3
• Polarizability: 37.42181 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: 1.21
• LOG S: -2.8
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 3