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

• ChemBase ID: 860700
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(nc(nn1CCCC)C1CC1)c1cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: CCCCn1nc(nc1c1[nH]nc(c1)c1ccc(o1)C)C1CC1
• InChI: InChI=1S/C17H21N5O/c1-3-4-9-22-17(18-16(21-22)12-6-7-12)14-10-13(19-20-14)15-8-5-11(2)23-15/h5,8,10,12H,3-4,6-7,9H2,1-2H3,(H,19,20)
• InChIKey: XDYQLVKUBDCYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.441506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.653818
• LogD (pH = 7.4): 3.6500657
• Log P: 3.6538842
• Molar Refractivity: 111.004 cm^3
• Polarizability: 34.927307 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -4.02
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 6