3-(2-methoxyethyl)-5-[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]-1-propyl-1H-1,2,4-triazole

• ChemBase ID: 688950
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: c1(c2n(nc(c2)CC(C)C)C)nc(nn1CCC)CCOC
• Canonical SMILES: CCCn1nc(nc1c1cc(nn1C)CC(C)C)CCOC
• InChI: InChI=1S/C16H27N5O/c1-6-8-21-16(17-15(19-21)7-9-22-5)14-11-13(10-12(2)3)18-20(14)4/h11-12H,6-10H2,1-5H3
• InChIKey: FEIJIXFJCWBJCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-5-[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]-1-propyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-methoxyethyl)-5-[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]-1-propyl-1,2,4-triazole
• Synonyms: 5-(3-isobutyl-1-methyl-1H-pyrazol-5-yl)-3-(2-methoxyethyl)-1-propyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8367465
• LogD (pH = 7.4): 2.8369224
• Log P: 2.8369246
• Molar Refractivity: 121.4358 cm^3
• Polarizability: 33.959663 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.52
• LOG S: -3.58
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 8