4-(3-methoxyphenyl)-3-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazole

• ChemBase ID: 408758
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: c1(n(c2cc(OC)ccc2)cnn1)Cn1nccc1
• Canonical SMILES: COc1cccc(c1)n1cnnc1Cn1cccn1
• InChI: InChI=1S/C13H13N5O/c1-19-12-5-2-4-11(8-12)18-10-14-16-13(18)9-17-7-3-6-15-17/h2-8,10H,9H2,1H3
• InChIKey: JNTLKZSERWLWLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxyphenyl)-3-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(3-methoxyphenyl)-3-(pyrazol-1-ylmethyl)-1,2,4-triazole
• Synonyms: 4-(3-methoxyphenyl)-3-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.843493
• LogD (pH = 7.4): 0.8437833
• Log P: 0.843787
• Molar Refractivity: 93.5288 cm^3
• Polarizability: 27.21478 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.59
• LOG S: -2.42
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 4