N-[2-(1H-imidazol-4-yl)ethyl]-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 507942
• Molecular Formular: C14H15N5O2
• Molecular Mass: 285.3012
• Monoisotopic Mass: 285.12257475
• SMILES: c1(oc(cc1)Cn1nccc1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H15N5O2/c20-14(16-6-4-11-8-15-10-17-11)13-3-2-12(21-13)9-19-7-1-5-18-19/h1-3,5,7-8,10H,4,6,9H2,(H,15,17)(H,16,20)
• InChIKey: ONIYCCAVWKKFDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-5-(1H-pyrazol-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.067731
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.68458563
• LogD (pH = 7.4): 0.05260285
• Log P: 0.10463084
• Molar Refractivity: 87.5621 cm^3
• Polarizability: 28.343552 Å^3
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.68
• LOG S: -2.01
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 6