1-(1H-imidazol-2-ylmethyl)-4-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

• ChemBase ID: 560119
• Molecular Formular: C16H15N7
• Molecular Mass: 305.3372
• Monoisotopic Mass: 305.13889352
• SMILES: c1(nnn(c1)Cc1ncc[nH]1)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: Cc1cc(ccc1c1nnn(c1)Cc1[nH]ccn1)n1cccn1
• InChI: InChI=1S/C16H15N7/c1-12-9-13(23-8-2-5-19-23)3-4-14(12)15-10-22(21-20-15)11-16-17-6-7-18-16/h2-10H,11H2,1H3,(H,17,18)
• InChIKey: ZODLFXGKHFJLRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-4-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-4-[2-methyl-4-(pyrazol-1-yl)phenyl]-1,2,3-triazole
• Synonyms: 1-(1H-imidazol-2-ylmethyl)-4-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.999547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5087616
• LogD (pH = 7.4): 2.2724164
• Log P: 2.331715
• Molar Refractivity: 98.3799 cm^3
• Polarizability: 34.227913 Å^3
• Polar Surface Area: 77.21 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: 1.28
• LOG S: -2.52
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 4