2-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 758929
• Molecular Formular: C12H14N6O
• Molecular Mass: 258.27916
• Monoisotopic Mass: 258.1229091
• SMILES: c1(c2nc3c([nH]2)CCCNC3=O)n2c(nn1)CCC2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1nnc2n1CCC2
• InChI: InChI=1S/C12H14N6O/c19-12-9-7(3-1-5-13-12)14-10(15-9)11-17-16-8-4-2-6-18(8)11/h1-6H2,(H,13,19)(H,14,15)
• InChIKey: URZXZAJWYAWSND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1687202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5476527
• LogD (pH = 7.4): -0.8889371
• Log P: -0.53936946
• Molar Refractivity: 91.0287 cm^3
• Polarizability: 25.038363 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.87
• LOG S: -2.21
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 1