2-(2-{4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazol-1-yl}ethyl)pyridine

• ChemBase ID: 674040
• Molecular Formular: C22H21N5
• Molecular Mass: 355.43564
• Monoisotopic Mass: 355.1796957
• SMILES: c1(c2c(ncn2CCc2ncccc2)c2ccccc2)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)c1n(cnc1c1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C22H21N5/c1-2-13-27-16-19(15-25-27)22-21(18-8-4-3-5-9-18)24-17-26(22)14-11-20-10-6-7-12-23-20/h2-10,12,15-17H,1,11,13-14H2
• InChIKey: WKDCERUIHSSYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazol-1-yl}ethyl)pyridine
• IUPAC Traditional name: 2-(2-{4-phenyl-5-[1-(prop-2-en-1-yl)pyrazol-4-yl]imidazol-1-yl}ethyl)pyridine
• Synonyms: 2-{2-[5-(1-allyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.288882
• LogD (pH = 7.4): 3.656949
• Log P: 3.663149
• Molar Refractivity: 118.3864 cm^3
• Polarizability: 43.477627 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.13
• LOG S: -4.02
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 7