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

• ChemBase ID: 841466
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: n1c(nn(c1CCn1ncc(c1)C)Cc1c(C)cccc1)C1CC1
• Canonical SMILES: Cc1cnn(c1)CCc1nc(nn1Cc1ccccc1C)C1CC1
• InChI: InChI=1S/C19H23N5/c1-14-11-20-23(12-14)10-9-18-21-19(16-7-8-16)22-24(18)13-17-6-4-3-5-15(17)2/h3-6,11-12,16H,7-10,13H2,1-2H3
• InChIKey: HYWAIVACCPHACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0511184
• LogD (pH = 7.4): 4.0515366
• Log P: 4.051542
• Molar Refractivity: 118.3965 cm^3
• Polarizability: 35.77654 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -3.75
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6