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

• ChemBase ID: 365384
• Molecular Formular: C12H16N6O
• Molecular Mass: 260.29504
• Monoisotopic Mass: 260.13855916
• SMILES: c1(nc2c([nH]1)CCCNC2=O)c1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C12H16N6O/c1-2-6-18-7-14-17-11(18)10-15-8-4-3-5-13-12(19)9(8)16-10/h7H,2-6H2,1H3,(H,13,19)(H,15,16)
• InChIKey: CWCUTNRTDPGANH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.059151
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.020555759
• LogD (pH = 7.4): -0.41085133
• Log P: -0.010106818
• Molar Refractivity: 92.9653 cm^3
• Polarizability: 25.825476 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.1
• LOG S: -2.27
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3