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

• ChemBase ID: 420875
• Molecular Formular: C15H19N7
• Molecular Mass: 297.35826
• Monoisotopic Mass: 297.17019364
• SMILES: n1c([nH]nc1c1ccncc1)Cn1nnc(c1)C(CCC)C
• Canonical SMILES: CCCC(c1nnn(c1)Cc1[nH]nc(n1)c1ccncc1)C
• InChI: InChI=1S/C15H19N7/c1-3-4-11(2)13-9-22(21-18-13)10-14-17-15(20-19-14)12-5-7-16-8-6-12/h5-9,11H,3-4,10H2,1-2H3,(H,17,19,20)
• InChIKey: IWWVBWSYTLXKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.769952
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7161293
• LogD (pH = 7.4): 2.6999357
• Log P: 2.7175741
• Molar Refractivity: 106.3686 cm^3
• Polarizability: 32.04945 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -3.41
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6