1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(furan-2-yl)-1H-imidazole

• ChemBase ID: 512928
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: n1(nc(cc1C)C)C(Cn1c(ncc1)c1occc1)C
• Canonical SMILES: Cc1nn(c(c1)C)C(Cn1ccnc1c1ccco1)C
• InChI: InChI=1S/C15H18N4O/c1-11-9-12(2)19(17-11)13(3)10-18-7-6-16-15(18)14-5-4-8-20-14/h4-9,13H,10H2,1-3H3
• InChIKey: WJZTWURUELEHCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(furan-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-[2-(3,5-dimethylpyrazol-1-yl)propyl]-2-(furan-2-yl)imidazole
• Synonyms: 1-{2-[2-(2-furyl)-1H-imidazol-1-yl]-1-methylethyl}-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0502167
• LogD (pH = 7.4): 2.1392763
• Log P: 2.140556
• Molar Refractivity: 98.5544 cm^3
• Polarizability: 29.574087 Å^3
• Polar Surface Area: 48.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.82
• LOG S: -2.73
• Polar Surface Area: 48.78 Å^2
• Rotatable Bonds: 4