4-(5-tert-butyl-1H-pyrazol-3-yl)-1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,3-triazole

• ChemBase ID: 618982
• Molecular Formular: C15H22N8
• Molecular Mass: 314.38878
• Monoisotopic Mass: 314.19674274
• SMILES: c1(c2n[nH]c(c2)C(C)(C)C)nnn(c1)CCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCn1nnc(c1)c1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C15H22N8/c1-5-22-10-16-20-14(22)6-7-23-9-12(18-21-23)11-8-13(19-17-11)15(2,3)4/h8-10H,5-7H2,1-4H3,(H,17,19)
• InChIKey: BXPHNKPSZBXPOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,2,3-triazole
• Synonyms: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.32
• LOG S: -2.62

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.8794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7438691
• LogD (pH = 7.4): 1.7445886
• Log P: 1.7446121
• Molar Refractivity: 101.3967 cm^3
• Polarizability: 33.97891 Å^3
• Polar Surface Area: 90.1 Å^2