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

• ChemBase ID: 317251
• Molecular Formular: C15H25N5
• Molecular Mass: 275.3925
• Monoisotopic Mass: 275.21099583
• SMILES: c1(n(nc(n1)CC(C)C)C(C)C)CCn1ncc(c1)C
• Canonical SMILES: CC(Cc1nn(c(n1)CCn1ncc(c1)C)C(C)C)C
• InChI: InChI=1S/C15H25N5/c1-11(2)8-14-17-15(20(18-14)12(3)4)6-7-19-10-13(5)9-16-19/h9-12H,6-8H2,1-5H3
• InChIKey: CSQGZGXHWJMSJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-3-(2-methylpropyl)-1-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-isopropyl-3-(2-methylpropyl)-5-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazole
• Synonyms: 3-isobutyl-1-isopropyl-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): 3.247623
• LogD (pH = 7.4): 3.2481093
• Log P: 3.2481155
• Molar Refractivity: 104.2874 cm^3
• Polarizability: 30.672876 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: 2.65
• LOG S: -3.47
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6