2-{[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}pyridine

• ChemBase ID: 505967
• Molecular Formular: C17H15ClN4
• Molecular Mass: 310.7808
• Monoisotopic Mass: 310.09852418
• SMILES: c1(nc(nn1c1ccc(cc1)Cl)C1CC1)Cc1ncccc1
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1Cc1ccccn1)C1CC1
• InChI: InChI=1S/C17H15ClN4/c18-13-6-8-15(9-7-13)22-16(11-14-3-1-2-10-19-14)20-17(21-22)12-4-5-12/h1-3,6-10,12H,4-5,11H2
• InChIKey: GPRGFLLOLOUUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}pyridine
• IUPAC Traditional name: 2-{[2-(4-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl}pyridine
• Synonyms: 2-{[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.264018
• LogD (pH = 7.4): 4.283332
• Log P: 4.2835836
• Molar Refractivity: 87.0559 cm^3
• Polarizability: 33.545464 Å^3
• Polar Surface Area: 43.6 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: 3.48
• LOG S: -3.14
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4