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

• ChemBase ID: 360078
• Molecular Formular: C17H14N6
• Molecular Mass: 302.33326
• Monoisotopic Mass: 302.12799448
• SMILES: n1(c2ncc(cc2C)c2ccc(c3[nH]ncc3)cc2)cnnc1
• Canonical SMILES: Cc1cc(cnc1n1cnnc1)c1ccc(cc1)c1[nH]ncc1
• InChI: InChI=1S/C17H14N6/c1-12-8-15(9-18-17(12)23-10-20-21-11-23)13-2-4-14(5-3-13)16-6-7-19-22-16/h2-11H,1H3,(H,19,22)
• InChIKey: YRJHJNBNYOGGAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.022218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1735275
• LogD (pH = 7.4): 2.184647
• Log P: 2.1848009
• Molar Refractivity: 101.2577 cm^3
• Polarizability: 35.47309 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.25
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3