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

• ChemBase ID: 566299
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: c1(c2nc(n[nH]2)CCc2ccccc2)cc(n[nH]1)C(C)C
• Canonical SMILES: CC(c1n[nH]c(c1)c1[nH]nc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C16H19N5/c1-11(2)13-10-14(19-18-13)16-17-15(20-21-16)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)(H,17,20,21)
• InChIKey: HKQVBLMAECZTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6390204
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9931128
• LogD (pH = 7.4): 3.8056152
• Log P: 3.9963953
• Molar Refractivity: 95.3262 cm^3
• Polarizability: 31.90161 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.75
• LOG S: -4.46
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5