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

• ChemBase ID: 566627
• Molecular Formular: C15H17N5
• Molecular Mass: 267.32898
• Monoisotopic Mass: 267.14839557
• SMILES: n1(c(Cc2c([nH]nc2C)C)nnc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1cnnc1Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H17N5/c1-10-5-4-6-13(7-10)20-9-16-19-15(20)8-14-11(2)17-18-12(14)3/h4-7,9H,8H2,1-3H3,(H,17,18)
• InChIKey: HKBVVOGKLJOJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4358835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8784107
• LogD (pH = 7.4): 1.881856
• Log P: 1.8819001
• Molar Refractivity: 91.855 cm^3
• Polarizability: 29.986164 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -3.58
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3