3-chloro-2-[3-(1H-imidazol-1-yl)propyl]-5-(trifluoromethyl)pyridine

• ChemBase ID: 687597
• Molecular Formular: C12H11ClF3N3
• Molecular Mass: 289.6840496
• Monoisotopic Mass: 289.05935971
• SMILES: C(c1cc(c(nc1)CCCn1cncc1)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cnc1CCCn1cncc1)C(F)(F)F
• InChI: InChI=1S/C12H11ClF3N3/c13-10-6-9(12(14,15)16)7-18-11(10)2-1-4-19-5-3-17-8-19/h3,5-8H,1-2,4H2
• InChIKey: HTGGOTOQATVHLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-[3-(1H-imidazol-1-yl)propyl]-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-chloro-2-[3-(imidazol-1-yl)propyl]-5-(trifluoromethyl)pyridine
• Synonyms: 3-chloro-2-[3-(1H-imidazol-1-yl)propyl]-5-(trifluoromethyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1404016
• LogD (pH = 7.4): 2.605579
• Log P: 2.6742916
• Molar Refractivity: 66.0759 cm^3
• Polarizability: 24.325127 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.93
• LOG S: -3.81
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5