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

• ChemBase ID: 495876
• Molecular Formular: C19H17N5O
• Molecular Mass: 331.37118
• Monoisotopic Mass: 331.14331019
• SMILES: c1(c2nc(n[nH]2)Cc2ccccc2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H17N5O/c1-25-15-9-5-8-14(11-15)18-16(12-20-23-18)19-21-17(22-24-19)10-13-6-3-2-4-7-13/h2-9,11-12H,10H2,1H3,(H,20,23)(H,21,22,24)
• InChIKey: WYFAQBOAZAQYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.570751
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1617355
• LogD (pH = 7.4): 4.134611
• Log P: 4.162153
• Molar Refractivity: 108.2822 cm^3
• Polarizability: 38.193283 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.41
• LOG S: -4.53
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 5