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

• ChemBase ID: 361959
• Molecular Formular: C14H16N6
• Molecular Mass: 268.31704
• Monoisotopic Mass: 268.14364454
• SMILES: n1(nc(c(c1C)C)C)Cc1n(cnn1)c1cnccc1
• Canonical SMILES: Cc1nn(c(c1C)C)Cc1nncn1c1cccnc1
• InChI: InChI=1S/C14H16N6/c1-10-11(2)18-20(12(10)3)8-14-17-16-9-19(14)13-5-4-6-15-7-13/h4-7,9H,8H2,1-3H3
• InChIKey: KTIOQYWOLZWUOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.48282975
• LogD (pH = 7.4): 0.62588495
• Log P: 0.6281387
• Molar Refractivity: 99.6911 cm^3
• Polarizability: 29.088129 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: 1.56
• LOG S: -2.49
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 3