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

• ChemBase ID: 522978
• Molecular Formular: C15H17N5
• Molecular Mass: 267.32898
• Monoisotopic Mass: 267.14839557
• SMILES: c1(nc(nn1CCC)C)c1ccc(n2nccc2)cc1
• Canonical SMILES: CCCn1nc(nc1c1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C15H17N5/c1-3-10-20-15(17-12(2)18-20)13-5-7-14(8-6-13)19-11-4-9-16-19/h4-9,11H,3,10H2,1-2H3
• InChIKey: OODKJYBQJQMVNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0736368
• LogD (pH = 7.4): 3.0737927
• Log P: 3.0737948
• Molar Refractivity: 101.4958 cm^3
• Polarizability: 30.81577 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.79
• LOG S: -3.53
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4