6-[2-(furan-2-yl)azepane-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 576724
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: n12c(=O)c(C(=O)N3C(c4occc4)CCCCC3)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C16H17N5O3/c22-14(11-9-17-16-18-10-19-21(16)15(11)23)20-7-3-1-2-5-12(20)13-6-4-8-24-13/h4,6,8-10,12H,1-3,5,7H2,(H,17,18,19)
• InChIKey: LLSIBAYRNCPWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(furan-2-yl)azepane-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-[2-(furan-2-yl)azepane-1-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-{[2-(2-furyl)-1-azepanyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.940381
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3810623
• LogD (pH = 7.4): 1.3798928
• Log P: 1.3810802
• Molar Refractivity: 87.3276 cm^3
• Polarizability: 31.922417 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -2.28
• Polar Surface Area: 96.5 Å^2
• Rotatable Bonds: 2