2-{1-[(4-methylphenyl)methyl]-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase ID: 424883
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(n(nc(n1)CC(=O)N)Cc1ccc(cc1)C)C(n1nccc1)CC
• Canonical SMILES: CCC(c1nc(nn1Cc1ccc(cc1)C)CC(=O)N)n1cccn1
• InChI: InChI=1S/C18H22N6O/c1-3-15(23-10-4-9-20-23)18-21-17(11-16(19)25)22-24(18)12-14-7-5-13(2)6-8-14/h4-10,15H,3,11-12H2,1-2H3,(H2,19,25)
• InChIKey: HAGICEPCHFXCOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methylphenyl)methyl]-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC Traditional name: 2-{1-[(4-methylphenyl)methyl]-5-[1-(pyrazol-1-yl)propyl]-1,2,4-triazol-3-yl}acetamide
• Synonyms: 2-{1-(4-methylbenzyl)-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.69611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7038705
• LogD (pH = 7.4): 2.7040064
• Log P: 2.704008
• Molar Refractivity: 118.4409 cm^3
• Polarizability: 36.113346 Å^3
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -3.03
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 7