N-[2-(furan-2-yl)ethyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 625617
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NCCc1occc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)NCCc1ccco1
• InChI: InChI=1S/C17H21N5O2/c1-12(2)16-18-7-8-22(16)11-13-10-15(21-20-13)17(23)19-6-5-14-4-3-9-24-14/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: GILOGGLESNTSKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-yl)ethyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[2-(furan-2-yl)ethyl]-5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: N-[2-(2-furyl)ethyl]-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.649223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.736867
• LogD (pH = 7.4): 1.5366639
• Log P: 1.5778011
• Molar Refractivity: 91.2011 cm^3
• Polarizability: 33.766117 Å^3
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.91
• LOG S: -5.06
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 6