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

• ChemBase ID: 565131
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: n1c(nc(n1C(C)(C)C)CCc1n[nH]c(c1C)C)c1occc1
• Canonical SMILES: Cc1c(C)[nH]nc1CCc1nc(nn1C(C)(C)C)c1ccco1
• InChI: InChI=1S/C17H23N5O/c1-11-12(2)19-20-13(11)8-9-15-18-16(14-7-6-10-23-14)21-22(15)17(3,4)5/h6-7,10H,8-9H2,1-5H3,(H,19,20)
• InChIKey: PJLLWSIMDZQXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.438536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3243494
• LogD (pH = 7.4): 3.3267634
• Log P: 3.3267941
• Molar Refractivity: 112.9612 cm^3
• Polarizability: 34.149117 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -4.1
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 5