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

• ChemBase ID: 703534
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: c12nc(c3cn(nc3)CCC)[nH]c1CCCNC2=O
• Canonical SMILES: CCCn1ncc(c1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C13H17N5O/c1-2-6-18-8-9(7-15-18)12-16-10-4-3-5-14-13(19)11(10)17-12/h7-8H,2-6H2,1H3,(H,14,19)(H,16,17)
• InChIKey: LBDMZXIEFVMAQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.3564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8944829
• LogD (pH = 7.4): 0.8557507
• Log P: 0.895454
• Molar Refractivity: 93.8356 cm^3
• Polarizability: 27.316158 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.22
• LOG S: -2.97
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3