3-{3-[5-(1-ethyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]propyl}pyridine

• ChemBase ID: 543435
• Molecular Formular: C22H23N5
• Molecular Mass: 357.45152
• Monoisotopic Mass: 357.19534576
• SMILES: c1(c2n(ccn2)CC)c(ncn1CCCc1cnccc1)c1ccccc1
• Canonical SMILES: CCn1ccnc1c1n(CCCc2cccnc2)cnc1c1ccccc1
• InChI: InChI=1S/C22H23N5/c1-2-26-15-13-24-22(26)21-20(19-10-4-3-5-11-19)25-17-27(21)14-7-9-18-8-6-12-23-16-18/h3-6,8,10-13,15-17H,2,7,9,14H2,1H3
• InChIKey: KJYZCXNSVWQANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[5-(1-ethyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]propyl}pyridine
• IUPAC Traditional name: 3-{3-[5-(1-ethylimidazol-2-yl)-4-phenylimidazol-1-yl]propyl}pyridine
• Synonyms: 1-ethyl-5'-phenyl-3'-(3-pyridin-3-ylpropyl)-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1696172
• LogD (pH = 7.4): 3.7469935
• Log P: 3.7583435
• Molar Refractivity: 118.0646 cm^3
• Polarizability: 42.917366 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.07
• LOG S: -3.98
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 7