2-(5-chloro-1H-1,3-benzodiazol-2-yl)-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}ethan-1-one

• ChemBase ID: 638080
• Molecular Formular: C15H14ClN5O
• Molecular Mass: 315.75756
• Monoisotopic Mass: 315.08868777
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CC(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C15H14ClN5O/c16-10-1-2-12-13(5-10)19-14(18-12)6-15(22)20-3-4-21-9-17-7-11(21)8-20/h1-2,5,7,9H,3-4,6,8H2,(H,18,19)
• InChIKey: JXMXQZDXSCRKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}ethan-1-one
• IUPAC Traditional name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}ethanone
• Synonyms: 7-[(5-chloro-1H-benzimidazol-2-yl)acetyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.523964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51560116
• LogD (pH = 7.4): 1.0639946
• Log P: 1.0974067
• Molar Refractivity: 82.5463 cm^3
• Polarizability: 32.6114 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.82
• LOG S: -2.2
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2