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

• ChemBase ID: 817261
• Molecular Formular: C12H12N6
• Molecular Mass: 240.26388
• Monoisotopic Mass: 240.11234441
• SMILES: c1(nnn(c1)Cc1ccncc1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnn(c1)Cc1ccncc1
• InChI: InChI=1S/C12H12N6/c1-17-7-6-14-12(17)11-9-18(16-15-11)8-10-2-4-13-5-3-10/h2-7,9H,8H2,1H3
• InChIKey: KXFUTQKSHRVQEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8137143
• LogD (pH = 7.4): 1.0393385
• Log P: 1.0428573
• Molar Refractivity: 88.3552 cm^3
• Polarizability: 25.571888 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.82
• LOG S: -0.26
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 3