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

• ChemBase ID: 502334
• Molecular Formular: C14H23N5
• Molecular Mass: 261.36592
• Monoisotopic Mass: 261.19534576
• SMILES: n1(c(nc(n1)CC)CCc1c([nH]nc1C)C)C(C)C
• Canonical SMILES: CCc1nc(n(n1)C(C)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H23N5/c1-6-13-15-14(19(18-13)9(2)3)8-7-12-10(4)16-17-11(12)5/h9H,6-8H2,1-5H3,(H,16,17)
• InChIKey: UVHGCNMVAOVTEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethyl-1-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethyl-1-isopropyl-1,2,4-triazole
• Synonyms: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethyl-1-isopropyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.28437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.688903
• LogD (pH = 7.4): 2.6931033
• Log P: 2.6931572
• Molar Refractivity: 89.7464 cm^3
• Polarizability: 28.754059 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.26
• LOG S: -3.04
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5