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

• ChemBase ID: 490605
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(nc(n(n1)CCCC)CCCc1c[nH]nc1)c1occc1
• Canonical SMILES: CCCCn1nc(nc1CCCc1c[nH]nc1)c1ccco1
• InChI: InChI=1S/C16H21N5O/c1-2-3-9-21-15(8-4-6-13-11-17-18-12-13)19-16(20-21)14-7-5-10-22-14/h5,7,10-12H,2-4,6,8-9H2,1H3,(H,17,18)
• InChIKey: AYJVEJRYVPHTGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.89
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 2.94

JChem

• Molar Refractivity: 107.8631 cm^3
• Polarizability: 32.467274 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.663468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.508871
• LogD (pH = 7.4): 3.5090606
• Log P: 3.509063