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

• ChemBase ID: 575402
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c12nc(c3c([nH]nc3C)C)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1c(C)n[nH]c1C
• InChI: InChI=1S/C19H21N5O2/c1-10-16(11(2)24-23-10)18-21-14-8-12(9-20-19(25)17(14)22-18)13-6-4-5-7-15(13)26-3/h4-7,12H,8-9H2,1-3H3,(H,20,25)(H,21,22)(H,23,24)
• InChIKey: RIYZEKQNAFDBBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-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-(3,5-dimethyl-1H-pyrazol-4-yl)-7-(2-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(3,5-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: 8.90191
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5614585
• LogD (pH = 7.4): 1.552659
• Log P: 1.5644846
• Molar Refractivity: 110.118 cm^3
• Polarizability: 37.422676 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.16
• LOG S: -4.73
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 3