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

• ChemBase ID: 615436
• Molecular Formular: C17H14N6
• Molecular Mass: 302.33326
• Monoisotopic Mass: 302.12799448
• SMILES: n1c(n[nH]c1c1cc(Cn2nccc2)ccc1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1n[nH]c(n1)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C17H14N6/c1-4-13(12-23-9-3-8-19-23)10-14(5-1)16-20-17(22-21-16)15-6-2-7-18-11-15/h1-11H,12H2,(H,20,21,22)
• InChIKey: ZMZKBTYYHNQWGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.658243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8692324
• LogD (pH = 7.4): 2.694806
• Log P: 2.8790524
• Molar Refractivity: 120.7913 cm^3
• Polarizability: 34.075443 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -3.48
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4