1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 555169
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H21N7O2/c1-13-2-3-16(26-13)14-10-15(21-20-14)17(25)23-7-4-22(5-8-23)6-9-24-12-18-11-19-24/h2-3,10-12H,4-9H2,1H3,(H,20,21)
• InChIKey: QAKKDOAMWHOOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.66647
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.67805934
• LogD (pH = 7.4): 0.123482786
• Log P: 0.17848788
• Molar Refractivity: 109.0161 cm^3
• Polarizability: 36.879948 Å^3
• Polar Surface Area: 96.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.84
• LOG S: -2.38
• Polar Surface Area: 96.08 Å^2
• Rotatable Bonds: 5