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

• ChemBase ID: 338418
• Molecular Formular: C13H21N5
• Molecular Mass: 247.33934
• Monoisotopic Mass: 247.1796957
• SMILES: n1c(n(nc1C)CCCC)CCCn1nccc1
• Canonical SMILES: CCCCn1nc(nc1CCCn1cccn1)C
• InChI: InChI=1S/C13H21N5/c1-3-4-11-18-13(15-12(2)16-18)7-5-9-17-10-6-8-14-17/h6,8,10H,3-5,7,9,11H2,1-2H3
• InChIKey: LUHJRQRPNSVPIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.147631
• LogD (pH = 7.4): 2.148412
• Log P: 2.148422
• Molar Refractivity: 94.9309 cm^3
• Polarizability: 27.070597 Å^3
• Polar Surface Area: 48.53 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0
• Log P: 1.71
• LOG S: -2.46
• Polar Surface Area: 48.53 Å^2