3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-[2-(1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 505472
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: n1c(nn(c1CCc1c[nH]nc1)Cc1ccc(cc1)CC)C1CC1
• Canonical SMILES: CCc1ccc(cc1)Cn1nc(nc1CCc1c[nH]nc1)C1CC1
• InChI: InChI=1S/C19H23N5/c1-2-14-3-5-15(6-4-14)13-24-18(10-7-16-11-20-21-12-16)22-19(23-24)17-8-9-17/h3-6,11-12,17H,2,7-10,13H2,1H3,(H,20,21)
• InChIKey: QMXUKDWHQQQHRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-[2-(1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazole
• Synonyms: 3-cyclopropyl-1-(4-ethylbenzyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.524015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.287146
• LogD (pH = 7.4): 4.2877326
• Log P: 4.28774
• Molar Refractivity: 107.8649 cm^3
• Polarizability: 35.855717 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -3.83
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7