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

• ChemBase ID: 620200
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c12nc(c3c(n[nH]c3)c3ccc(cc3)OC)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C19H21N5O2/c1-19(2)8-14-16(18(25)20-10-19)23-17(22-14)13-9-21-24-15(13)11-4-6-12(26-3)7-5-11/h4-7,9H,8,10H2,1-3H3,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: HTOLIXQBJFAWHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.217069
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.509709
• LogD (pH = 7.4): 2.4572597
• Log P: 2.5108256
• Molar Refractivity: 109.4441 cm^3
• Polarizability: 39.00945 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: 2.61
• LOG S: -3.99
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 3