{2-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-(furan-2-yl)ethyl}diethylamine

• ChemBase ID: 848640
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: c1(c2n(cnc2c2ccccc2)CC(c2occc2)N(CC)CC)c(n(nc1)C)C
• Canonical SMILES: CCN(C(c1ccco1)Cn1cnc(c1c1cnn(c1C)C)c1ccccc1)CC
• InChI: InChI=1S/C24H29N5O/c1-5-28(6-2)21(22-13-10-14-30-22)16-29-17-25-23(19-11-8-7-9-12-19)24(29)20-15-26-27(4)18(20)3/h7-15,17,21H,5-6,16H2,1-4H3
• InChIKey: FDLKKVUKEHMMAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-(furan-2-yl)ethyl}diethylamine
• IUPAC Traditional name: {2-[5-(1,5-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]-1-(furan-2-yl)ethyl}diethylamine
• Synonyms: 2-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-N,N-diethyl-1-(2-furyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.7843161
• LogD (pH = 7.4): 2.5588923
• Log P: 3.8829226
• Molar Refractivity: 131.9305 cm^3
• Polarizability: 48.393337 Å^3
• Polar Surface Area: 52.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.85
• LOG S: -4.42
• Polar Surface Area: 52.02 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4