5-methyl-3-(1H-pyrazol-3-yl)-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 357179
• Molecular Formular: C11H10N6
• Molecular Mass: 226.2373
• Monoisotopic Mass: 226.09669435
• SMILES: c1(n2cnnc2)c(c2n[nH]cc2)cc(cn1)C
• Canonical SMILES: Cc1cnc(c(c1)c1n[nH]cc1)n1cnnc1
• InChI: InChI=1S/C11H10N6/c1-8-4-9(10-2-3-13-16-10)11(12-5-8)17-6-14-15-7-17/h2-7H,1H3,(H,13,16)
• InChIKey: GSMUFMMZVPQNIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-(1H-pyrazol-3-yl)-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 5-methyl-3-(1H-pyrazol-3-yl)-2-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 5-methyl-3-(1H-pyrazol-3-yl)-2-(4H-1,2,4-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.552227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9980876
• LogD (pH = 7.4): 1.0033572
• Log P: 1.0034248
• Molar Refractivity: 75.872 cm^3
• Polarizability: 24.490082 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.5
• LOG S: -1.28
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2