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

• ChemBase ID: 708018
• Molecular Formular: C16H15N5O
• Molecular Mass: 293.3232
• Monoisotopic Mass: 293.12766013
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H15N5O/c22-16-14-13(6-2-7-17-16)19-15(20-14)11-4-1-5-12(10-11)21-9-3-8-18-21/h1,3-5,8-10H,2,6-7H2,(H,17,22)(H,19,20)
• InChIKey: WHSXUKSGVBENOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.863375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6728398
• LogD (pH = 7.4): 1.6612052
• Log P: 1.674082
• Molar Refractivity: 94.0213 cm^3
• Polarizability: 32.11924 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.06
• LOG S: -3.42
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2