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

• ChemBase ID: 623193
• Molecular Formular: C15H17N5
• Molecular Mass: 267.32898
• Monoisotopic Mass: 267.14839557
• SMILES: c1(c2nc(n[nH]2)Cc2ccccc2)cc(n[nH]1)C(C)C
• Canonical SMILES: CC(c1n[nH]c(c1)c1[nH]nc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C15H17N5/c1-10(2)12-9-13(18-17-12)15-16-14(19-20-15)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,17,18)(H,16,19,20)
• InChIKey: YQGYRRUFUZXNQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.520817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5755327
• LogD (pH = 7.4): 3.5453792
• Log P: 3.5761561
• Molar Refractivity: 90.7252 cm^3
• Polarizability: 30.132793 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.37
• LOG S: -4.03
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4