3-{1-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]pentyl}pyridine

• ChemBase ID: 837495
• Molecular Formular: C16H20N6
• Molecular Mass: 296.3702
• Monoisotopic Mass: 296.17494467
• SMILES: c1(nnn(c1)C(c1cnccc1)CCCC)c1n(ccn1)C
• Canonical SMILES: CCCCC(n1nnc(c1)c1nccn1C)c1cccnc1
• InChI: InChI=1S/C16H20N6/c1-3-4-7-15(13-6-5-8-17-11-13)22-12-14(19-20-22)16-18-9-10-21(16)2/h5-6,8-12,15H,3-4,7H2,1-2H3
• InChIKey: RVADTGDKDKHUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]pentyl}pyridine
• IUPAC Traditional name: 3-{1-[4-(1-methylimidazol-2-yl)-1,2,3-triazol-1-yl]pentyl}pyridine
• Synonyms: 3-{1-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]pentyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.679082
• LogD (pH = 7.4): 2.8682802
• Log P: 2.871092
• Molar Refractivity: 106.5 cm^3
• Polarizability: 32.937508 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.12
• LOG S: -1.02
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 6