N-[2-(1H-imidazol-4-yl)ethyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 522840
• Molecular Formular: C14H15N5O2
• Molecular Mass: 285.3012
• Monoisotopic Mass: 285.12257475
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H15N5O2/c1-9-2-3-13(21-9)11-6-12(19-18-11)14(20)16-5-4-10-7-15-8-17-10/h2-3,6-8H,4-5H2,1H3,(H,15,17)(H,16,20)(H,18,19)
• InChIKey: OIGHKWWIHNYQNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.699265
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.30025077
• LogD (pH = 7.4): 0.41620776
• Log P: 0.48911867
• Molar Refractivity: 77.6474 cm^3
• Polarizability: 29.671307 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.26
• LOG S: -2.37
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 5